2,2,2-trifluoro-1-(3-hydroxypyridin-4-yl)ethan-1-one

• ChemBase ID: 815054
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: C(=O)(C(F)(F)F)c1c(cncc1)O
• Canonical SMILES: Oc1cnccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)6(13)4-1-2-11-3-5(4)12/h1-3,12H
• InChIKey: VKCJFQXKGHROMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-hydroxypyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-hydroxypyridin-4-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(3-hydroxypyridin-4-yl)ethanone

Database IDs

• CAS Number: 1060804-65-0

CALCULATED PROPERTIES

• Acid pKa: 7.921396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7900751
• LogD (pH = 7.4): 1.6808537
• Log P: 1.7919842
• Molar Refractivity: 37.295 cm^3
• Polarizability: 13.4448185 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%