2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

• ChemBase ID: 93261
• Molecular Formular: C11H10F3NO
• Molecular Mass: 229.1984096
• Monoisotopic Mass: 229.07144861
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)C(=C)C
• Canonical SMILES: CC(=C)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-6H,1H2,2H3,(H,15,16)
• InChIKey: OETLZVCBEFCBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• IUPAC Traditional name: 2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• Synonyms: 3'-(Trifluoromethyl)methacrylanilide

Database IDs

• CAS Number: 783-05-1
• MDL Number: MFCD00043454
• PubChem SID: 162079946
• PubChem CID: 136623

CALCULATED PROPERTIES

• Acid pKa: 14.174301
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.240648
• LogD (pH = 7.4): 3.240648
• Log P: 3.2406483
• Molar Refractivity: 55.8995 cm^3
• Polarizability: 19.770376 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant