pyridin-3-yl[3-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 244135
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: C(c1cc(C(c2cnccc2)O)ccc1)(F)(F)F
• Canonical SMILES: OC(c1cccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-5-1-3-9(7-11)12(18)10-4-2-6-17-8-10/h1-8,12,18H
• InChIKey: WHMOFSLPOYNDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12833810
• PubChem SID: 164300045
• PubChem CID: 11288231

CALCULATED PROPERTIES

• Acid pKa: 13.42554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5968266
• LogD (pH = 7.4): 2.649585
• Log P: 2.6503122
• Molar Refractivity: 60.9735 cm^3
• Polarizability: 22.541391 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%