N-[(4-fluorophenyl)methyl]prop-2-enamide

• ChemBase ID: 284432
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: C(=O)(NCc1ccc(F)cc1)C=C
• Canonical SMILES: C=CC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C10H10FNO/c1-2-10(13)12-7-8-3-5-9(11)6-4-8/h2-6H,1,7H2,(H,12,13)
• InChIKey: JUDUJOWHIMYLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]prop-2-enamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]prop-2-enamide
• Synonyms: N-[(4-fluorophenyl)methyl]prop-2-enamide

Database IDs

• MDL Number: MFCD12091093
• PubChem SID: 180669963
• PubChem CID: 43616255

CALCULATED PROPERTIES

• Acid pKa: 14.65218
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8168434
• LogD (pH = 7.4): 1.8168557
• Log P: 1.8168558
• Molar Refractivity: 48.8393 cm^3
• Polarizability: 18.320847 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%