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

• ChemBase ID: 795829
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: C(O)c1cncc(c1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OCc1cncc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)12-3-1-2-10(5-12)11-4-9(8-18)6-17-7-11/h1-7,18H,8H2
• InChIKey: HAYLNFKOVWRRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• IUPAC Traditional name: {5-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• Synonyms: (5-(3-(TrifluoroMethyl)phenyl)pyridin-3-yl)Methanol

Database IDs

• CAS Number: 887974-00-7

CALCULATED PROPERTIES

• Acid pKa: 14.65305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4882803
• LogD (pH = 7.4): 2.5129712
• Log P: 2.5132976
• Molar Refractivity: 61.8269 cm^3
• Polarizability: 23.802593 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%