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

• ChemBase ID: 96547
• Molecular Formular: C10H8F3NO2
• Molecular Mass: 231.1712296
• Monoisotopic Mass: 231.05071316
• SMILES: O(c1ccc(cc1)/C=C/C(=O)N)C(F)(F)F
• Canonical SMILES: NC(=O)/C=C/c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H8F3NO2/c11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H2,14,15)
• InChIKey: JJVOFARCSZCHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• Synonyms: 3-[4-(trifluoromethoxy)phenyl]acrylamide

Database IDs

• MDL Number: MFCD00662478
• PubChem SID: 162083196
• PubChem CID: 5709513

CALCULATED PROPERTIES

• Acid pKa: 14.01117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7602463
• LogD (pH = 7.4): 2.760255
• Log P: 2.7602553
• Molar Refractivity: 47.9524 cm^3
• Polarizability: 18.824854 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true