N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

• ChemBase ID: 287384
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: CC(=C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(=C)C
• InChI: InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)
• InChIKey: HHWDZLSGDDXUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
• IUPAC Traditional name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
• Synonyms: N-(4-Cyano-3-(trifluoromethyl)phenyl)methacrylamide

Database IDs

• CAS Number: 90357-53-2
• PubChem SID: 180672915
• PubChem CID: 11149469

CALCULATED PROPERTIES

• Acid pKa: 13.943734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0967443
• LogD (pH = 7.4): 3.0967443
• Log P: 3.0967443
• Molar Refractivity: 61.6211 cm^3
• Polarizability: 21.641489 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%