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Fluvoxamine
CAS: 54739-18-3 | C15H21F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54739-18-3
Molecular Formula:
C15H21F3N2O2
Molecular Mass:
318.34 g/mol
Names and Synonyms:
Fluvoxamine
1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime, (1E)-
1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime, (E)-
Fluvoxamine
Identifiers:
SMILES:
COCCCC/C(=NOCCN)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.34 g/mol | CAS Common Chemistry |
| 318.339 g/mol | RDKit | |
| 318.155512572 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)C(=NOCCN)CCCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=CJOFXWAVKWHTFT-XSFVSMFZSA-N | CAS Common Chemistry |
| Name | Fluvoxamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.84 Ų | RDKit |
| LogP | 3.201500000000001 | RDKit |
| Molar Refractivity | 78.71440000000003 | RDKit |
