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Molecule
Fluvoxamine
CAS: 54739-18-3 · C15H21F3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54739-18-3
- Molecular Formula
- C15H21F3N2O2
- Molecular Mass
- 318.34 g/mol
Identifiers
CAS Registry Number
54739-18-3
SMILES
COCCCC/C(=NOCCN)c1ccc(C(F)(F)F)cc1
InChI Key
CJOFXWAVKWHTFT-XSFVSMFZSA-N
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+
Names and Synonyms
- Fluvoxamine Common Name
- 1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime, (1E)- Synonym
- 1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime, (E)- Synonym
- Fluvoxamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.34 g/mol | CAS Common Chemistry |
| 318.339 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 |
| 3.2015 | RDKit | |
| Molar Refractivity | 78.71440000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 318.155512572 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 318.34 g/mol. Edit any field — others recompute live.
