2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]propanamide

• ChemBase ID: 234167
• Molecular Formular: C11H12Cl3NO
• Molecular Mass: 280.57808
• Monoisotopic Mass: 278.99844705
• SMILES: c1(c(cc(cc1)Cl)Cl)C(NC(=O)C(Cl)C)C
• Canonical SMILES: O=C(C(Cl)C)NC(c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C11H12Cl3NO/c1-6(12)11(16)15-7(2)9-4-3-8(13)5-10(9)14/h3-7H,1-2H3,(H,15,16)
• InChIKey: LGSHJXQUNJYFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
• Synonyms: 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]propanamide

Database IDs

• MDL Number: MFCD06336098
• PubChem SID: 164290077
• PubChem CID: 3841046

CALCULATED PROPERTIES

• Acid pKa: 10.23531
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.648626
• LogD (pH = 7.4): 3.6480715
• Log P: 3.6486332
• Molar Refractivity: 67.2507 cm^3
• Polarizability: 26.390287 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.827

Product Information

• Purity: 95%