6-chloro-N-[2-(2-chloro-6-fluorophenyl)ethyl]hexanamide

• ChemBase ID: 95639
• Molecular Formular: C14H18Cl2FNO
• Molecular Mass: 306.2032232
• Monoisotopic Mass: 305.07494778
• SMILES: O=C(NCCc1c(cccc1Cl)F)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H18Cl2FNO/c15-9-3-1-2-7-14(19)18-10-8-11-12(16)5-4-6-13(11)17/h4-6H,1-3,7-10H2,(H,18,19)
• InChIKey: GLOCGAHHQWNFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[2-(2-chloro-6-fluorophenyl)ethyl]hexanamide
• IUPAC Traditional name: 6-chloro-N-[2-(2-chloro-6-fluorophenyl)ethyl]hexanamide
• Synonyms: 6-chloro-N-(2-chloro-6-fluorophenethyl)hexanamide

Database IDs

• MDL Number: MFCD02089585
• PubChem SID: 162082288
• PubChem CID: 2780153

CALCULATED PROPERTIES

• Acid pKa: 13.807113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.905423
• LogD (pH = 7.4): 3.9054236
• Log P: 3.9054236
• Molar Refractivity: 77.161 cm^3
• Polarizability: 29.68932 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true