4-(1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase ID: 562507
• Molecular Formular: C16H14F4N2
• Molecular Mass: 310.2893728
• Monoisotopic Mass: 310.10931134
• SMILES: c1(C(F)(F)F)c(cc(CN2CC(C2)c2ccncc2)cc1)F
• Canonical SMILES: Fc1cc(ccc1C(F)(F)F)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H14F4N2/c17-15-7-11(1-2-14(15)16(18,19)20)8-22-9-13(10-22)12-3-5-21-6-4-12/h1-7,13H,8-10H2
• InChIKey: SWUNKSGCZUSDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 4-(1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine
• Synonyms: 4-{1-[3-fluoro-4-(trifluoromethyl)benzyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3464481
• LogD (pH = 7.4): 2.951771
• Log P: 3.2190828
• Molar Refractivity: 76.0417 cm^3
• Polarizability: 27.855991 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.42
• LOG S: -1.22
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4