2,3,3-trichloro-N-(4-chlorophenyl)prop-2-enamide

• ChemBase ID: 80986
• Molecular Formular: C9H5Cl4NO
• Molecular Mass: 284.9541
• Monoisotopic Mass: 282.91252451
• SMILES: N(c1ccc(cc1)Cl)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H5Cl4NO/c10-5-1-3-6(4-2-5)14-9(15)7(11)8(12)13/h1-4H,(H,14,15)
• InChIKey: VNYJPLUXYCTVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-(4-chlorophenyl)prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-(4-chlorophenyl)prop-2-enamide
• Synonyms: 2,3,3-trichloro-N-(4-chlorophenyl)acrylamide

Database IDs

• MDL Number: MFCD01566100
• PubChem SID: 162068105
• PubChem CID: 593920

CALCULATED PROPERTIES

• Acid pKa: 12.771773
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7145746
• LogD (pH = 7.4): 3.714573
• Log P: 3.7145746
• Molar Refractivity: 75.5644 cm^3
• Polarizability: 24.411354 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true