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

• ChemBase ID: 522854
• Molecular Formular: C14H16F3NO
• Molecular Mass: 271.2781496
• Monoisotopic Mass: 271.1183988
• SMILES: N1(C(=O)CCCCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCCCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H16F3NO/c15-14(16,17)12-7-4-3-6-11(12)10-18-9-5-1-2-8-13(18)19/h3-4,6-7H,1-2,5,8-10H2
• InChIKey: KRWHHCDCYGVWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1355257
• LogD (pH = 7.4): 3.1355257
• Log P: 3.1355257
• Molar Refractivity: 66.9429 cm^3
• Polarizability: 24.76886 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.95
• LOG S: -3.7
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3