6-chloro-N-(3-chloro-4-fluorophenyl)hexanamide

• ChemBase ID: 95644
• Molecular Formular: C12H14Cl2FNO
• Molecular Mass: 278.1500632
• Monoisotopic Mass: 277.04364765
• SMILES: N(c1ccc(c(c1)Cl)F)C(=O)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H14Cl2FNO/c13-7-3-1-2-4-12(17)16-9-5-6-11(15)10(14)8-9/h5-6,8H,1-4,7H2,(H,16,17)
• InChIKey: UZJAGUROQHZJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-chloro-4-fluorophenyl)hexanamide
• IUPAC Traditional name: 6-chloro-N-(3-chloro-4-fluorophenyl)hexanamide
• Synonyms: N1-(3-chloro-4-fluorophenyl)-6-chlorohexanamide

Database IDs

• MDL Number: MFCD00120845
• PubChem SID: 162082293
• PubChem CID: 2780168

CALCULATED PROPERTIES

• Acid pKa: 14.134927
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.909858
• LogD (pH = 7.4): 3.9098577
• Log P: 3.909858
• Molar Refractivity: 69.3518 cm^3
• Polarizability: 26.051012 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true