N-(3,5-difluorophenyl)prop-2-enamide

• ChemBase ID: 284255
• Molecular Formular: C9H7F2NO
• Molecular Mass: 183.1547864
• Monoisotopic Mass: 183.04957029
• SMILES: c1(NC(=O)C=C)cc(cc(c1)F)F
• Canonical SMILES: C=CC(=O)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C9H7F2NO/c1-2-9(13)12-8-4-6(10)3-7(11)5-8/h2-5H,1H2,(H,12,13)
• InChIKey: GEWSUIBJGONZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-difluorophenyl)prop-2-enamide
• IUPAC Traditional name: N-(3,5-difluorophenyl)prop-2-enamide
• Synonyms: N-(3,5-difluorophenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091105
• PubChem SID: 180669786
• PubChem CID: 43616264

CALCULATED PROPERTIES

• Acid pKa: 13.622277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2526531
• LogD (pH = 7.4): 2.252653
• Log P: 2.2526531
• Molar Refractivity: 46.0015 cm^3
• Polarizability: 16.245352 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%