N-(5-fluoro-2-methylphenyl)prop-2-enamide

• ChemBase ID: 284744
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: c1(NC(=O)C=C)cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1NC(=O)C=C)F
• InChI: InChI=1S/C10H10FNO/c1-3-10(13)12-9-6-8(11)5-4-7(9)2/h3-6H,1H2,2H3,(H,12,13)
• InChIKey: ZAIURPIJXWPYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)prop-2-enamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)prop-2-enamide
• Synonyms: N-(5-fluoro-2-methylphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091098
• PubChem SID: 180670275
• PubChem CID: 43616259

CALCULATED PROPERTIES

• Acid pKa: 14.159691
• 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: 18.237988 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%