2,2,2-trifluoro-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-ol

• ChemBase ID: 61565
• Molecular Formular: C8H5F6NO
• Molecular Mass: 245.1218192
• Monoisotopic Mass: 245.02753311
• SMILES: C(C(c1cnc(C(F)(F)F)cc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H5F6NO/c9-7(10,11)5-2-1-4(3-15-5)6(16)8(12,13)14/h1-3,6,16H
• InChIKey: HNYGGCHYEXEFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-[6-(trifluoromethyl)pyridin-3-yl]ethanol
• Synonyms: 2,2,2-Trifluoro-1-(6-(trifluoromethyl)pyridin-3-yl)ethanol

Database IDs

• CAS Number: 1092353-05-3
• MDL Number: MFCD11226776
• PubChem SID: 162027306
• PubChem CID: 45598122

CALCULATED PROPERTIES

• Acid pKa: 10.488842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2667692
• LogD (pH = 7.4): 2.266432
• Log P: 2.2667856
• Molar Refractivity: 41.439 cm^3
• Polarizability: 14.988095 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false