2-chloro-N-[2-(2,4-dichlorophenyl)pentyl]acetamide

• ChemBase ID: 231962
• Molecular Formular: C13H16Cl3NO
• Molecular Mass: 308.63124
• Monoisotopic Mass: 307.02974718
• SMILES: c1(c(ccc(c1)Cl)C(CNC(=O)CCl)CCC)Cl
• Canonical SMILES: CCCC(c1ccc(cc1Cl)Cl)CNC(=O)CCl
• InChI: InChI=1S/C13H16Cl3NO/c1-2-3-9(8-17-13(18)7-14)11-5-4-10(15)6-12(11)16/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)
• InChIKey: POJIBDPGGAVRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2,4-dichlorophenyl)pentyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,4-dichlorophenyl)pentyl]acetamide
• Synonyms: 2-Chloro-N-[2-(2,4-dichloro-phenyl)-pentyl]-acetamide

Database IDs

• MDL Number: MFCD04610441
• PubChem SID: 164287872
• PubChem CID: 3774653

CALCULATED PROPERTIES

• Acid pKa: 11.882934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.206065
• LogD (pH = 7.4): 4.206053
• Log P: 4.206065
• Molar Refractivity: 76.7666 cm^3
• Polarizability: 30.044123 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.515

Product Information

• Purity: 95%