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

• ChemBase ID: 235934
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: C(c1cc(NC(=O)C=C)ccc1)(F)(F)F
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c1-2-9(15)14-8-5-3-4-7(6-8)10(11,12)13/h2-6H,1H2,(H,14,15)
• InChIKey: AVBCENRBHWYZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00587328
• PubChem SID: 164291844
• PubChem CID: 13723644

CALCULATED PROPERTIES

• Acid pKa: 14.39628
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8450975
• LogD (pH = 7.4): 2.8450975
• Log P: 2.8450978
• Molar Refractivity: 51.5424 cm^3
• Polarizability: 17.966839 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%