5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

• ChemBase ID: 94606
• Molecular Formular: C13H15F3O2
• Molecular Mass: 260.2522096
• Monoisotopic Mass: 260.10241438
• SMILES: O(CCCCC(=O)c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: COCCCCC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
• InChIKey: VYKSRLDHXQURKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
• IUPAC Traditional name: 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
• Synonyms: (4-Methoxybutyl)(4-trifluoromethylphenyl)methanone; EP Impurity D 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone; Fluvoxketone; 5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one; 5-Methoxy-4'-(trifluoromethyl)valerophenone

Database IDs

• CAS Number: 61718-80-7
• MDL Number: MFCD06658173
• PubChem SID: 162081260
• PubChem CID: 527103

CALCULATED PROPERTIES

• Acid pKa: 16.792934
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2048628
• LogD (pH = 7.4): 3.2048628
• Log P: 3.2048628
• Molar Refractivity: 62.9433 cm^3
• Polarizability: 23.232315 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 42-43°C; 50-52°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - F603700

Fluvoxamine intermediate.

REFERENCES

• Kamlet, M., et al.: J. Phys. Chem., 92, 5244 (1988)
• Terabe, S., et al.: J. Pharm. Biomed. Anal., 10, 705 (1988)
• Altria, K., et al.: J. Pharm. Biomed. Anal.,18, 807 (1988)