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

• ChemBase ID: 99381
• Molecular Formular: C7H3F3N2O
• Molecular Mass: 188.1067296
• Monoisotopic Mass: 188.01974739
• SMILES: [nH]1c(ccc(c1=O)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc([nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O/c8-7(9,10)5-2-1-4(3-11)6(13)12-5/h1-2H,(H,12,13)
• InChIKey: DSSUGBUBVKFSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• Synonyms: 3-Cyano-1,2-dihydro-2-oxo-6-(trifluoromethyl)pyridine; 1,2-Dihydro-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile

Database IDs

• CAS Number: 116548-04-0
• MDL Number: MFCD09749653
• PubChem SID: 162085649
• PubChem CID: 14043509

CALCULATED PROPERTIES

• Acid pKa: 4.110899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19835028
• LogD (pH = 7.4): -0.3121333
• Log P: 0.6290815
• Molar Refractivity: 39.6195 cm^3
• Polarizability: 13.13343 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-211°C

Safety Information

• Storage Warning: Irritant