2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-ol

• ChemBase ID: 237123
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: C(C(c1ncccc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)6(12)5-3-1-2-4-11-5/h1-4,6,12H
• InChIKey: BWVJLWLTQVSWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-2-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD16618050
• PubChem SID: 164293033
• PubChem CID: 13742926

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.2078637
• LogD (pH = 7.4): 1.2355167
• Log P: 1.236748
• Molar Refractivity: 35.3902 cm^3
• Polarizability: 13.236091 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.110581
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.38

Product Information

• Purity: 95%