2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 253001
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1(c(=O)[nH]c(C(F)(F)F)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc([nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14)
• InChIKey: BZMWJLRKOIRLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• Synonyms: 2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD00243729
• PubChem SID: 164308911
• PubChem CID: 2775114

CALCULATED PROPERTIES

• Acid pKa: 7.175932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.41049808
• LogD (pH = 7.4): -0.7539074
• Log P: -0.40247664
• Molar Refractivity: 42.4624 cm^3
• Polarizability: 14.559115 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.424

Product Information

• Purity: 95%