2,2,2-trifluoro-1-(5-hydroxypyridin-3-yl)ethan-1-one

• ChemBase ID: 815053
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: C(=O)(C(F)(F)F)c1cncc(c1)O
• Canonical SMILES: Oc1cncc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)6(13)4-1-5(12)3-11-2-4/h1-3,12H
• InChIKey: BJXAAXKMBPQMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(5-hydroxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(5-hydroxypyridin-3-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(5-hydroxypyridin-3-yl)ethanone

Database IDs

• CAS Number: 1060804-64-9

CALCULATED PROPERTIES

• Acid pKa: 7.8544736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1364344
• LogD (pH = 7.4): 1.0143933
• Log P: 1.1419842
• Molar Refractivity: 37.295 cm^3
• Polarizability: 13.442717 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%