2,2,2-trifluoro-1-(5-hydroxypyridin-2-yl)ethan-1-one

• ChemBase ID: 815052
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: C(=O)(C(F)(F)F)c1ncc(cc1)O
• Canonical SMILES: Oc1ccc(nc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)6(13)5-2-1-4(12)3-11-5/h1-3,12H
• InChIKey: PILWRTXZQAEEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(5-hydroxypyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(5-hydroxypyridin-2-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(5-hydroxypyridin-2-yl)ethanone

Database IDs

• CAS Number: 1060804-61-6

CALCULATED PROPERTIES

• Acid pKa: 6.758383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5050079
• LogD (pH = 7.4): 0.83643174
• Log P: 1.5278345
• Molar Refractivity: 36.923 cm^3
• Polarizability: 13.447193 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%