3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-

CAS 158063-66-2 · C₇H₄F₃NO₂ · MW 191.11 g/mol

Full record: 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)- — Safety Data Sheet →

Model views

ball-and-stick 3D model
skeletal 3D model
space-filling 3D model – rotation animation
2D structure

© 2026 MolGod.org. All rights reserved. · Image rights

🖨️ 3D print model & licenseMolGod_Print3D_1

ENGRAVEDNORMAL

3-Pyridinecarboxylic acid, 4-(trifluoromethyl)- (CAS 158063-66-2), C7H4F3NO2 - 3D ball-and-stick molecular model, engraved element symbols (C H F N O), MolGod STL preview

MG_546-904-110-88 · engraved · 235,574 △ · 11 MB · SHA-256 d540c9b07b846221

Download 3D model: 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-, C₇H₄F₃NO₂, CAS 158063-66-2 · ENGRAVED (C, H, F, N, O) · 11 MB

3-Pyridinecarboxylic acid, 4-(trifluoromethyl)- (CAS 158063-66-2), C7H4F3NO2 - 3D ball-and-stick molecular model, MolGod STL preview

MG_546-904-110-88 · normal · 7,456 △ · 364 KB · SHA-256 af4afd9ea1090496

Download 3D model: 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-, C₇H₄F₃NO₂, CAS 158063-66-2 · NORMAL · 364 KB

License & provenance ↓

⚠️ The MolGod.org name and logo, including the raised logo on the base, are our trademark. The CC BY-SA 4.0 licence does not cover trademarks (section 2(b)(2)). Do not use the MolGod.org logo to brand your own products, in advertising, or in any way that suggests our endorsement without our written permission.

About 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-

3-Pyridinecarboxylic acid, 4-(trifluoromethyl)- is a chemical compound registered under number CAS 158063-66-2, with the molecular formula C₇H₄F₃NO₂, and a molar mass of 191.11 g/mol.

The molecule contains 17 atoms connected by 17 chemical bonds. The full systematic IUPAC name of this compound is 4-(trifluoromethyl)pyridine-3-carboxylic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 1.3 (positive value, a lipophilic compound), polar surface area PSA = 50.2 Å², 1 donors and 6 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties

Molecular formula	C₇H₄F₃NO₂
Molar mass	191.11 g/mol
IUPAC	4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILES	`C1=CN=CC(=C1C(F)(F)F)C(=O)O`
InChIKey	`LMRJHNFECNKDKH-UHFFFAOYSA-N`
logP (XLogP3)	1.3
PSA	50.2 Å²
HBD / HBA	1 / 6
PubChem CID	CID 2777549 ↗

GHS safety

Signal word: Warning

GHS07

GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

Scientific literature

Related literature

4 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

📈 Publication timeline (number of articles: 4)

Bar height = number of articles in a given year. Hover over a bar to see details.

2{[3-(Trifluoromethyl)phenyl]amino}-3-pyridinecarboxylic acid (niflumic acid)

H. M. Krishna Murthy, M. Vijayan (1979) · Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry

Cytowania: 39$ PaywallDOI ↗

Vibrational and theoretical studies of the non-steroidal anti-inflamatory drugs Niflumic [2-3((3-trifluoromethyl)phenylamino)-3-pyridinecarboxylic acid]; Diclofenac [[2-(2,6-dichlorophenyl)amino]-benzeneacetic acid] and Indometacin acids [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid]

Alicia Jubert, Néstor E. Massa, Leonor López Tévez et al. (2005) · Vibrational Spectroscopy

Cytowania: 22$ PaywallDOI ↗

🔓

Quantum Chemical Calculations, Molecular Docking and ADMET Studies of Trans-4-(trifluoromethyl)cinnamic acid.

(2024)

Open AccessDOI ↗PDF ↗

Identification of a pyridinium metabolite in human urine following a single oral dose of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid monohydrochloride (CI-966), a .gamma.-aminobutyric acid uptake inhibitor

Louis Radulovic, Thomas Woolf, Susan Bjorge et al. (1993) · Chemical Research in Toxicology

Cytowania: 9$ PaywallDOI ↗

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms

158063-66-2 · 4-(Trifluoromethyl)pyridine-3-carboxylic acid · 3-pyridinecarboxylic acid, 4-(trifluoromethyl)- · 4-Trifluoromethylnicotinic acid · 4-Trifluoromethylpyridine-3-carboxylic acid · 04F679X18B · RefChem:505193 · DTXCID00331583 · 623-902-1 · 4-(Trifluoromethyl)nicotinic acid · tfna · MFCD00082626 · Flonicamid (free acid) · 4-Trifluoromethyl-nicotinic acid · 4-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID

Data sources

📊 PubChem CID 2777549 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

Isoquinoline-6-carboxylic acid CAS 106778-43-2 · C10H7NO2 Similar structure · Tanimoto 0.37 3-Amino-3-(pyridin-3-yl)propanoic acid CAS 62247-21-6 · C8H10N2O2 Shared hazard H315 Sodium biphthalate CAS 827-27-0 · C₈H₅NaO₄ Similar structure · Tanimoto 0.28 [2,3'-Bipyridine]-6'-carboxylic acid CAS 845827-00-1 · C11H8N2O2 Similar structure · Tanimoto 0.26 2-Bromoisonicotinic acid CAS 66572-56-3 · C6H4BrNO2 Similar structure · Tanimoto 0.26 2-Phenoxybenzoic acid CAS 2243-42-7 · C13H10O3 Similar structure · Tanimoto 0.26

📜 License & provenanceMolGod_License_1

COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.

Model: 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)- · 158063-66-2
InChIKey: LMRJHNFECNKDKH-UHFFFAOYSA-N
License: CC BY-SA 4.0 International
Attribution: MolGod Scientific — 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)- (CAS 158063-66-2)
License & provenance record: 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)- (CAS 158063-66-2) →
MolGod molecule record: 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)- →
Source data: PubChem CID 2777549 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): af4afd9ea1090496e377c068645666d682586eb8dee024064e11f19d6f2b5339
MD5 (STL): 7ff18e2dcbad6fcbc5dc8f3cb49800dd
MolGod Identification Number: MG_546-904-110-88
Transformation: MolGod Scientific ball-and-stick mesh
Changes: Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons: not published yet

📄 Download 3D model: 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-, C₇H₄F₃NO₂, CAS 158063-66-2 · NORMAL · 364 KB 📄 Download 3D model: 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-, C₇H₄F₃NO₂, CAS 158063-66-2 · ENGRAVED (C, H, F, N, O) · 11 MB

Free printable molecule model
Download the model, print it and use it in education. When you publish a photo, a material or an adaptation, the CC BY-SA 4.0 International licence requires you to credit “MolGod Scientific” as the author of the model, link to the original and to the licence text, indicate any changes you made and share adaptations under the same licence. A ready-to-use attribution text is in this section. No sign-up, no fees and no obligation to leave a review.

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.