N-(2-fluorophenyl)prop-2-enamide

• ChemBase ID: 254572
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: N(C(=O)C=C)c1c(F)cccc1
• Canonical SMILES: C=CC(=O)Nc1ccccc1F
• InChI: InChI=1S/C9H8FNO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h2-6H,1H2,(H,11,12)
• InChIKey: UELRBMZOMHKBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)prop-2-enamide
• IUPAC Traditional name: N-(2-fluorophenyl)prop-2-enamide
• Synonyms: N-(2-fluorophenyl)acrylamide

Database IDs

• MDL Number: MFCD02375854
• PubChem SID: 164310482
• PubChem CID: 3677416

CALCULATED PROPERTIES

• Acid pKa: 12.248603
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.109951
• LogD (pH = 7.4): 2.1099453
• Log P: 2.109951
• Molar Refractivity: 45.7851 cm^3
• Polarizability: 16.479353 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%