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

• ChemBase ID: 811688
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: C(O)c1cnc(cc1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OCc1ccc(nc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-3-1-2-10(6-11)12-5-4-9(8-18)7-17-12/h1-7,18H,8H2
• InChIKey: JJXZWPYBPKWJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887974-41-6

CALCULATED PROPERTIES

• Acid pKa: 14.70432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.887138
• LogD (pH = 7.4): 2.8989944
• Log P: 2.8991477
• Molar Refractivity: 61.4549 cm^3
• Polarizability: 23.803991 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%