1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}azepan-2-one

• ChemBase ID: 492744
• Molecular Formular: C14H15F4NO
• Molecular Mass: 289.2686128
• Monoisotopic Mass: 289.10897699
• SMILES: C(c1cc(CN2C(=O)CCCCC2)cc(c1)F)(F)(F)F
• Canonical SMILES: Fc1cc(CN2CCCCCC2=O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H15F4NO/c15-12-7-10(6-11(8-12)14(16,17)18)9-19-5-3-1-2-4-13(19)20/h6-8H,1-5,9H2
• InChIKey: OQJIVVXSRXIZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}azepan-2-one
• IUPAC Traditional name: 1-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}azepan-2-one
• Synonyms: 1-[3-fluoro-5-(trifluoromethyl)benzyl]azepan-2-one

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.2782276
• LogD (pH = 7.4): 3.2782276
• Log P: 3.2782276
• Molar Refractivity: 67.1593 cm^3
• Polarizability: 24.594097 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.84
• LOG S: -3.73
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• H Acceptors: 1