1-{6-[2-(trifluoromethoxy)phenyl]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 706637
• Molecular Formular: C14H12F3NO2
• Molecular Mass: 283.2457896
• Monoisotopic Mass: 283.08201329
• SMILES: n1c(c2c(OC(F)(F)F)cccc2)cccc1C(O)C
• Canonical SMILES: CC(c1cccc(n1)c1ccccc1OC(F)(F)F)O
• InChI: InChI=1S/C14H12F3NO2/c1-9(19)11-6-4-7-12(18-11)10-5-2-3-8-13(10)20-14(15,16)17/h2-9,19H,1H3
• InChIKey: HJTKAEIRTTUGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[2-(trifluoromethoxy)phenyl]pyridin-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{6-[2-(trifluoromethoxy)phenyl]pyridin-2-yl}ethanol
• Synonyms: 1-{6-[2-(trifluoromethoxy)phenyl]pyridin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.100939
• LogD (pH = 7.4): 4.1026254
• Log P: 4.102647
• Molar Refractivity: 62.5232 cm^3
• Polarizability: 26.381355 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.39
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4