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

• ChemBase ID: 284884
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: c1(c(NC(=O)C=C)cccc1F)C
• Canonical SMILES: Cc1c(NC(=O)C=C)cccc1F
• InChI: InChI=1S/C10H10FNO/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h3-6H,1H2,2H3,(H,12,13)
• InChIKey: WJFFQBRNQFSSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16066187
• PubChem SID: 180670415
• PubChem CID: 56828421

CALCULATED PROPERTIES

• Acid pKa: 14.278352
• 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: 18.239658 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%