4-chloro-N-(2,6-dichloro-3-methylphenyl)butanamide

• ChemBase ID: 231419
• Molecular Formular: C11H12Cl3NO
• Molecular Mass: 280.57808
• Monoisotopic Mass: 278.99844705
• SMILES: c1(c(c(ccc1Cl)C)Cl)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1c(Cl)ccc(c1Cl)C
• InChI: InChI=1S/C11H12Cl3NO/c1-7-4-5-8(13)11(10(7)14)15-9(16)3-2-6-12/h4-5H,2-3,6H2,1H3,(H,15,16)
• InChIKey: DMEQQOKPRICYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2,6-dichloro-3-methylphenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(2,6-dichloro-3-methylphenyl)butanamide
• Synonyms: 4-Chloro-N-(2,6-dichloro-3-methyl-phenyl)-butyramide

Database IDs

• MDL Number: MFCD03968041
• PubChem SID: 164287329
• PubChem CID: 5199047

CALCULATED PROPERTIES

• Acid pKa: 11.763052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9954844
• LogD (pH = 7.4): 3.9954667
• Log P: 3.9954846
• Molar Refractivity: 69.7794 cm^3
• Polarizability: 26.325611 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%