{6-[4-(trifluoromethyl)phenyl]pyridin-3-yl}methanol

• ChemBase ID: 795933
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: C(O)c1cnc(cc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OCc1ccc(nc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-4-2-10(3-5-11)12-6-1-9(8-18)7-17-12/h1-7,18H,8H2
• InChIKey: CITNSMKHTGNOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[4-(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• IUPAC Traditional name: {6-[4-(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• Synonyms: (6-(4-(trifluoromethyl)phenyl)pyridin-3-yl)methanol

Database IDs

• CAS Number: 356058-13-4

CALCULATED PROPERTIES

• Acid pKa: 14.706017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8859315
• LogD (pH = 7.4): 2.8989787
• Log P: 2.8991477
• Molar Refractivity: 61.4549 cm^3
• Polarizability: 23.803095 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%