3-[4-(trifluoromethyl)phenyl]prop-2-enamide

• ChemBase ID: 93269
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: O=C(/C=C/c1ccc(cc1)C(F)(F)F)N
• Canonical SMILES: NC(=O)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H2,14,15)
• InChIKey: BPRFEFAHXYCKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• Synonyms: 4-(Trifluoromethyl)cinnamamide 98%

Database IDs

• CAS Number: 115093-99-7
• MDL Number: MFCD03092988
• PubChem SID: 162079954
• PubChem CID: 5709014

CALCULATED PROPERTIES

• Acid pKa: 14.160117
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.206983
• LogD (pH = 7.4): 2.2069921
• Log P: 2.2069921
• Molar Refractivity: 50.8558 cm^3
• Polarizability: 18.041264 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant