1-[4-(difluoromethyl)phenyl]-5-methoxypentan-1-one

• ChemBase ID: 166270
• Molecular Formular: C13H16F2O2
• Molecular Mass: 242.2617464
• Monoisotopic Mass: 242.11183619
• SMILES: c1cc(ccc1C(=O)CCCCOC)C(F)F
• Canonical SMILES: COCCCCC(=O)c1ccc(cc1)C(F)F
• InChI: InChI=1S/C13H16F2O2/c1-17-9-3-2-4-12(16)10-5-7-11(8-6-10)13(14)15/h5-8,13H,2-4,9H2,1H3
• InChIKey: FWTUJBVMQULWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethyl)phenyl]-5-methoxypentan-1-one
• IUPAC Traditional name: 1-[4-(difluoromethyl)phenyl]-5-methoxypentan-1-one
• Synonyms: (4-Methoxybutyl)(4-difluoromethylphenyl)methanone; Desfluoro EP Impurity D 5-Methoxy-1-[4-(difluoromethyl)phenyl]-1-pentanone; Desfluoro Fluvoxketone

Database IDs

• PubChem SID: 162260403
• PubChem CID: 71315663

CALCULATED PROPERTIES

• Acid pKa: 16.804338
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7161024
• LogD (pH = 7.4): 2.7161024
• Log P: 2.7161024
• Molar Refractivity: 62.0536 cm^3
• Polarizability: 23.405865 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - D289925

Desfluoro Fluvoxamine intermediate.