[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanol

• ChemBase ID: 292847
• Molecular Formular: C8H8F3NO2
• Molecular Mass: 207.1498296
• Monoisotopic Mass: 207.05071316
• SMILES: OCc1ccc(OCC(F)(F)F)nc1
• Canonical SMILES: OCc1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C8H8F3NO2/c9-8(10,11)5-14-7-2-1-6(4-13)3-12-7/h1-3,13H,4-5H2
• InChIKey: ZPXXCBWFBUPEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanol
• Synonyms: (6-(2,2,2-Trifluoroethoxy)pyridin-3-yl)methanol

Database IDs

• CAS Number: 159981-20-1
• PubChem SID: 180678378
• PubChem CID: 54560084

CALCULATED PROPERTIES

• Acid pKa: 14.705812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3797784
• LogD (pH = 7.4): 1.3801019
• Log P: 1.3801061
• Molar Refractivity: 42.9438 cm^3
• Polarizability: 15.800274 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%