methyl (2Z)-3-(2,5-difluorophenyl)-2-acetamidoprop-2-enoate

• ChemBase ID: 800400
• Molecular Formular: C12H11F2NO3
• Molecular Mass: 255.2174464
• Monoisotopic Mass: 255.07069966
• SMILES: C(=O)(OC)/C(=C/c1c(ccc(c1)F)F)/NC(=O)C
• Canonical SMILES: COC(=O)/C(=C/c1cc(F)ccc1F)/NC(=O)C
• InChI: InChI=1S/C12H11F2NO3/c1-7(16)15-11(12(17)18-2)6-8-5-9(13)3-4-10(8)14/h3-6H,1-2H3,(H,15,16)/b11-6-
• InChIKey: YGGSFWSIESODGA-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-(2,5-difluorophenyl)-2-acetamidoprop-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-(2,5-difluorophenyl)-2-acetamidoprop-2-enoate
• Synonyms: (Z)-methyl 2-acetamido-3-(2,5-difluorophenyl)acrylate

CALCULATED PROPERTIES

• Acid pKa: 12.542721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4637254
• LogD (pH = 7.4): 1.4637227
• Log P: 1.4637256
• Molar Refractivity: 61.3305 cm^3
• Polarizability: 22.689491 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%