4-chloro-N-(3-chloro-2,6-diethylphenyl)butanamide

• ChemBase ID: 232412
• Molecular Formular: C14H19Cl2NO
• Molecular Mass: 288.21276
• Monoisotopic Mass: 287.08436959
• SMILES: c1(c(c(ccc1CC)Cl)CC)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1c(CC)ccc(c1CC)Cl
• InChI: InChI=1S/C14H19Cl2NO/c1-3-10-7-8-12(16)11(4-2)14(10)17-13(18)6-5-9-15/h7-8H,3-6,9H2,1-2H3,(H,17,18)
• InChIKey: NLMGGJNMDXMICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621541
• PubChem SID: 164288322
• PubChem CID: 2393629

CALCULATED PROPERTIES

• Acid pKa: 14.045278
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7939987
• LogD (pH = 7.4): 4.7939987
• Log P: 4.7939987
• Molar Refractivity: 79.2178 cm^3
• Polarizability: 29.7963 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.369

Product Information

• Purity: 95%