Back to Search
Molecule
Fluoxetine
CAS: 54910-89-3 · C17H18F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54910-89-3
- Molecular Formula
- C17H18F3NO
- Molecular Mass
- 309.33 g/mol
Identifiers
CAS Registry Number
54910-89-3
SMILES
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChI Key
RTHCYVBBDHJXIQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18F3NO/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
Names and Synonyms
- Fluoxetine Common Name
- Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]- Synonym
- Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, (±)- Synonym
- N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine Synonym
- Fluoxetine Synonym
- dl-3-(p-Trifluoromethylphenoxy)-N-methyl-3-phenylpropylamine Synonym
- (±)-Fluoxetine Synonym
- (±)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propylamine Synonym
- 3-(p-Trifluoromethylphenoxy)-N-methyl-3-phenylpropylamine Synonym
- Deprex Synonym
- Fluval Synonym
- NSC 283480 Synonym
- N-Methyl-3-(p-trifluoromethylphenoxy)-3-phenylpropylamine Synonym
- Nikomed Synonym
- Fluoxin Synonym
- Fluoxetin Ratiopharm Synonym
- Symbiax Synonym
- Seronil Synonym
- N-Methyl-3-[4-(trifluoromethyl)phenoxy]-3-phenylpropanamine Synonym
- Daforin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.33 g/mol | CAS Common Chemistry |
| 309.33099999999996 g/mol | RDKit | |
| 309.331 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(OC(C=2C=CC=CC2)CCNC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18F3NO/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 | CAS Common Chemistry |
| InChI Key | InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Fluoxetine | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 |
| 21.26 Ų | RDKit | |
| LogP | 4.435000000000003 | RDKit |
| 4.435 | RDKit | |
| 4.46 | chempirical lib | |
| Molar Refractivity | 79.79870000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 309.134048856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
External Resources
Convert
Quick conversion
MW = 309.33 g/mol. Edit any field — others recompute live.
