N-(3-fluoro-4-methylphenyl)prop-2-enamide

• ChemBase ID: 284804
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: C(=O)(Nc1cc(c(cc1)C)F)C=C
• Canonical SMILES: C=CC(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C10H10FNO/c1-3-10(13)12-8-5-4-7(2)9(11)6-8/h3-6H,1H2,2H3,(H,12,13)
• InChIKey: FHAMFCIQKOPBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluoro-4-methylphenyl)prop-2-enamide
• IUPAC Traditional name: N-(3-fluoro-4-methylphenyl)prop-2-enamide
• Synonyms: N-(3-fluoro-4-methylphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091101
• PubChem SID: 180670335
• PubChem CID: 43616260

CALCULATED PROPERTIES

• Acid pKa: 14.481944
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6233726
• LogD (pH = 7.4): 2.6233726
• Log P: 2.6233726
• Molar Refractivity: 50.8263 cm^3
• Polarizability: 18.238703 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%