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

• ChemBase ID: 284885
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: c1(cc(NC(=O)C=C)ccc1OC)F
• Canonical SMILES: C=CC(=O)Nc1ccc(c(c1)F)OC
• InChI: InChI=1S/C10H10FNO2/c1-3-10(13)12-7-4-5-9(14-2)8(11)6-7/h3-6H,1H2,2H3,(H,12,13)
• InChIKey: YMSXRYQMBKBRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12091491
• PubChem SID: 180670416
• PubChem CID: 43616605

CALCULATED PROPERTIES

• Acid pKa: 14.648843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9522798
• LogD (pH = 7.4): 1.9522798
• Log P: 1.9522798
• Molar Refractivity: 52.2483 cm^3
• Polarizability: 19.024225 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%