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Molecule
Sertraline
CAS: 79617-96-2 · C17H17Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79617-96-2
- Molecular Formula
- C17H17Cl2N
- Molecular Mass
- 306.24 g/mol
Identifiers
CAS Registry Number
79617-96-2
SMILES
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChI Key
VGKDLMBJGBXTGI-SJCJKPOMSA-N
InChI
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
Names and Synonyms
- Sertraline Common Name
- 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S,4S)- Synonym
- 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S-cis)- Synonym
- (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine Synonym
- CP 51974 Synonym
- Sertraline Synonym
- (+)-Sertraline Synonym
- (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthaleneamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.24 g/mol | CAS Common Chemistry |
| 306.236 g/mol | RDKit | |
| 306.23 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N | CAS Common Chemistry |
| Name | Sertraline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 5.179600000000004 | RDKit |
| 5.1796 | RDKit | |
| 4.77 | chempirical lib | |
| Molar Refractivity | 85.78170000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 305.073804904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 306.24 g/mol. Edit any field — others recompute live.
