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

• ChemBase ID: 237695
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: C(c1cc(cnc1)CO)(F)(F)F
• Canonical SMILES: OCc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)6-1-5(4-12)2-11-3-6/h1-3,12H,4H2
• InChIKey: QPFXWWUSUDCTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(trifluoromethyl)pyridin-3-yl]methanol
• Synonyms: [5-(trifluoromethyl)pyridin-3-yl]methanol

Database IDs

• MDL Number: MFCD11100744
• PubChem SID: 164293605
• PubChem CID: 14761463

CALCULATED PROPERTIES

• Acid pKa: 14.569519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8596176
• LogD (pH = 7.4): 0.8659901
• Log P: 0.8660721
• Molar Refractivity: 36.6907 cm^3
• Polarizability: 13.222045 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%