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

• ChemBase ID: 98438
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: n1c(cccc1)C(CO)(F)F
• Canonical SMILES: OCC(c1ccccn1)(F)F
• InChI: InChI=1S/C7H7F2NO/c8-7(9,5-11)6-3-1-2-4-10-6/h1-4,11H,5H2
• InChIKey: RTZZBUQTHNQTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105113
• PubChem CID: 9942216

CALCULATED PROPERTIES

• Acid pKa: 12.522549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0743562
• LogD (pH = 7.4): 1.0747088
• Log P: 1.0747167
• Molar Refractivity: 35.013 cm^3
• Polarizability: 13.305379 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant