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(-)-Fluoxetine Hydrochloride
CAS: 114247-09-5 | C17H19ClF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114247-09-5
Molecular Formula:
C17H19ClF3NO
Molecular Mass:
345.79 g/mol
Names and Synonyms:
(-)-Fluoxetine Hydrochloride
Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride (1:1), (γR)-
Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride, (R)-
Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, hydrochloride, (γR)-
(R)-(-)-Fluoxetine hydrochloride
(R)-Fluoxetine hydrochloride
(-)-Fluoxetine hydrochloride
(-)-(R)-Fluoxetine hydrochloride
(R)-N-Methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine hydrochloride
Identifiers:
SMILES:
CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
InChI:
InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m1./s1
Key Properties
Melting Point
140 °C @ Solvent: Diethyl ether, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.79 g/mol | CAS Common Chemistry |
| 345.792 g/mol | RDKit | |
| 345.110726568 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C(OC(C=2C=CC=CC2)CCNC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GIYXAJPCNFJEHY-PKLMIRHRSA-N | CAS Common Chemistry |
| Melting Point | 140 °C @ Solvent: Diethyl ether, Hexane | CAS Common Chemistry |
| Name | (-)-Fluoxetine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| LogP | 4.856800000000004 | RDKit |
| Molar Refractivity | 87.04670000000004 | RDKit |
