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Molecule
(-)-Paroxetine
CAS: 61869-08-7 · C19H20FNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61869-08-7
- Molecular Formula
- C19H20FNO3
- Molecular Mass
- 329.37 g/mol
Identifiers
CAS Registry Number
61869-08-7
SMILES
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChI Key
AHOUBRCZNHFOSL-YOEHRIQHSA-N
InChI
InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
Names and Synonyms
- (-)-Paroxetine Synonym
- Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S,4R)- Synonym
- Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S-trans)- Synonym
- (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine Synonym
- FG 7051 Synonym
- Paroxetine Synonym
- BRL 29060 Synonym
- (-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)piperidine Synonym
- (-)-Paroxetine Synonym
- Paxil Synonym
- Aropax Synonym
- Motivan Synonym
- Casbol Synonym
- Frosinor Synonym
- Besitram Synonym
- Paxetil Synonym
- PaxPar Synonym
- Daparox Synonym
- Arketis Synonym
- Parogen Synonym
- Xetanor Synonym
- Arotin Synonym
- Serotax Synonym
- Brisdelle Synonym
- M-Paroxetine Synonym
- (-)-trans-Paroxetine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.37 g/mol | CAS Common Chemistry |
| 329.3710000000001 g/mol | RDKit | |
| 329.371 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C2CCNCC2COC3=CC=C4OCOC4=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N | CAS Common Chemistry |
| Name | (-)-Paroxetine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.72 Ų | RDKit |
| LogP | 3.326500000000002 | RDKit |
| 3.3265 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 88.17770000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 329.14272171999994 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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| 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 = 329.37 g/mol. Edit any field — others recompute live.
