{1-[(2,3,4-trifluorophenyl)methyl]azepan-2-yl}methanol

• ChemBase ID: 671974
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: c1(c(c(c(cc1)F)F)F)CN1C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H18F3NO/c15-12-6-5-10(13(16)14(12)17)8-18-7-3-1-2-4-11(18)9-19/h5-6,11,19H,1-4,7-9H2
• InChIKey: XOQWDJHOFZRZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2,3,4-trifluorophenyl)methyl]azepan-2-yl}methanol
• IUPAC Traditional name: {1-[(2,3,4-trifluorophenyl)methyl]azepan-2-yl}methanol
• Synonyms: [1-(2,3,4-trifluorobenzyl)azepan-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3163519
• LogD (pH = 7.4): 2.7992766
• Log P: 3.0073483
• Molar Refractivity: 67.9554 cm^3
• Polarizability: 25.572992 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -2.87
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3