Sertraline Hydrochloride, trans-(A+-)-

CAS 79620-28-3  ·  C17H18Cl3N  ·  MW 342.7 g/mol

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3D model Sertraline Hydrochloride, trans-(A+-)-, CAS 79620-28-3, molecular formula C17H18Cl3N, molar mass 342.7 g/mol
About Sertraline Hydrochloride, trans-(A+-)-

Sertraline Hydrochloride, trans-(A+-)- is a chemical compound registered under number CAS 79620-28-3, with the molecular formula C17H18Cl3N, and a molar mass of 342.7 g/mol.

The molecule contains 39 atoms connected by 40 chemical bonds. The full systematic IUPAC name of this compound is (1R,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride. 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, polar surface area PSA = 12 Ų, 2 donors and 1 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 widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC17H18Cl3N
Molar mass342.7 g/mol
IUPAC(1R,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
SMILESCN[C@@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl
InChIKeyBLFQGGGGFNSJKA-LWHGMNCYSA-N
logP (XLogP3)—
PSA12 Ų
HBD / HBA2 / 1
PubChem CIDCID 18600608 ↗
Scientific literature

Brak articles naukowych dla CAS 79620-28-3 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
5CWA69J4E3 · RefChem:1098481 · Sertraline Hydrochloride, trans-(A+-)- · Amberlite IRC 718 · RAC-TRANS-SERTRALINE HYDROCHLORIDE · 79620-28-3 · 79896-32-5 · (1R,4S)-4-(3,4-DICHLOROPHENYL)-N-METHYL-1,2,3,4-TETRAHYDRONAPHTHALEN-1-AMINE HYDROCHLORIDE · (1R,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride · AMBERLITE(R) IRC-748 · (1RS,4SR)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine Hydrochloride · Sertraline Impurity 14 · SCHEMBL6701905 · CHEMBL1788361 · Sertraline Hydrochloride, trans-(+/-)-
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94+UFF force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
  7. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  8. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/18600608
  9. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Sertraline Hydrochloride, trans-(A+-)- (CAS 79620-28-3), C17H18Cl3N - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N), MolGod STL previewDownload image

MG-STL-79620-28-3-ENGRAVED · 496,050 △ · 24 MB · SHA-256 03b8e3d3b66f8aac

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Sertraline Hydrochloride, trans-(A+-)- (CAS 79620-28-3), C17H18Cl3N - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-79620-28-3-NORMAL · 16,896 △ · 825 KB · SHA-256 5d67e35765d53400

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Model
Sertraline Hydrochloride, trans-(A+-)- · 79620-28-3
InChIKey
BLFQGGGGFNSJKA-LWHGMNCYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Sertraline Hydrochloride, trans-(A+-)- (CAS 79620-28-3)
License & provenance record
Sertraline Hydrochloride, trans-(A+-)- (CAS 79620-28-3) →
MolGod molecule record
Sertraline Hydrochloride, trans-(A+-)- →
Source data
PubChem CID 18600608 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
5d67e35765d53400d63ac03570f38269ae67f93bd3ae40f4fb5f3e8f8caba80b
MD5 (STL)
8d565cd2c613ceb573f2ff1624549674
Model identifier
MG-STL-79620-28-3
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

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

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