(2E)-3-(2,5-difluorophenyl)-2-acetamidoprop-2-enoic acid

• ChemBase ID: 294170
• Molecular Formular: C11H9F2NO3
• Molecular Mass: 241.1908664
• Monoisotopic Mass: 241.05504959
• SMILES: O=C(O)/C(=C\c1cc(F)ccc1F)/NC(=O)C
• Canonical SMILES: CC(=O)N/C(=C/c1cc(F)ccc1F)/C(=O)O
• InChI: InChI=1S/C11H9F2NO3/c1-6(15)14-10(11(16)17)5-7-4-8(12)2-3-9(7)13/h2-5H,1H3,(H,14,15)(H,16,17)/b10-5+
• InChIKey: OREMKVNIDVHGGO-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,5-difluorophenyl)-2-acetamidoprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,5-difluorophenyl)-2-acetamidoprop-2-enoic acid
• Synonyms: 2-Acetylamino-3-(2,5-difluorophenyl)acrylic acid

Database IDs

• CAS Number: 959246-37-8
• PubChem SID: 180679701
• PubChem CID: 27281366

CALCULATED PROPERTIES

• Acid pKa: 2.78337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5708071
• LogD (pH = 7.4): -2.4108267
• Log P: 1.0844982
• Molar Refractivity: 56.5614 cm^3
• Polarizability: 20.65028 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%