4-hydroxy-6-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 291847
• Molecular Formular: C6H4F3NO2
• Molecular Mass: 179.0966696
• Monoisotopic Mass: 179.01941303
• SMILES: Oc1cc(=O)[nH]c(c1)C(F)(F)F
• Canonical SMILES: FC(c1cc(O)cc(=O)[nH]1)(F)F
• InChI: InChI=1S/C6H4F3NO2/c7-6(8,9)4-1-3(11)2-5(12)10-4/h1-2H,(H2,10,11,12)
• InChIKey: HMNGHOZGHIWTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-hydroxy-6-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 4-Hydroxy-6-(trifluoromethyl)pyridin-2(1H)-one

Database IDs

• CAS Number: 947144-32-3
• MDL Number: MFCD19687155
• PubChem SID: 180677378
• PubChem CID: 67455664

CALCULATED PROPERTIES

• Acid pKa: 7.0847406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.40728423
• LogD (pH = 7.4): -0.107189104
• Log P: 0.4182093
• Molar Refractivity: 36.4582 cm^3
• Polarizability: 12.141142 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%