{6-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl}methanol

• ChemBase ID: 811702
• Molecular Formular: C14H9F6NO
• Molecular Mass: 321.2177792
• Monoisotopic Mass: 321.05883323
• SMILES: C(O)c1cnc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OCc1ccc(nc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H9F6NO/c15-13(16,17)10-3-9(4-11(5-10)14(18,19)20)12-2-1-8(7-22)6-21-12/h1-6,22H,7H2
• InChIKey: LVUHVMNLPCTNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• IUPAC Traditional name: {6-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• Synonyms: (6-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PYRIDIN-3-YL)METHANOL

CALCULATED PROPERTIES

• Acid pKa: 14.702286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7663012
• LogD (pH = 7.4): 3.7768598
• Log P: 3.7769964
• Molar Refractivity: 67.4286 cm^3
• Polarizability: 25.183817 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%