3-acetamidophenyl 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 81018
• Molecular Formular: C11H8Cl3NO3
• Molecular Mass: 308.54512
• Monoisotopic Mass: 306.95697616
• SMILES: O(c1cccc(c1)NC(=O)C)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: CC(=O)Nc1cccc(c1)OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C11H8Cl3NO3/c1-6(16)15-7-3-2-4-8(5-7)18-11(17)9(12)10(13)14/h2-5H,1H3,(H,15,16)
• InChIKey: SSFXOAHYIGVCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidophenyl 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: 3-acetamidophenyl 2,3,3-trichloroprop-2-enoate
• Synonyms: 3-(acetylamino)phenyl 2,3,3-trichloroacrylate

Database IDs

• MDL Number: MFCD00119911
• PubChem SID: 162068137
• PubChem CID: 2776858

CALCULATED PROPERTIES

• Acid pKa: 13.892894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9511242
• LogD (pH = 7.4): 2.951124
• Log P: 2.9511242
• Molar Refractivity: 81.892 cm^3
• Polarizability: 26.987326 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true