2-chloro-N-(4-chlorophenyl)-2,2-difluoroacetamide

• ChemBase ID: 96047
• Molecular Formular: C8H5Cl2F2NO
• Molecular Mass: 240.0342064
• Monoisotopic Mass: 238.97162559
• SMILES: N(c1ccc(cc1)Cl)C(=O)C(Cl)(F)F
• Canonical SMILES: Clc1ccc(cc1)NC(=O)C(Cl)(F)F
• InChI: InChI=1S/C8H5Cl2F2NO/c9-5-1-3-6(4-2-5)13-7(14)8(10,11)12/h1-4H,(H,13,14)
• InChIKey: ZTJWLHPPHIMQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorophenyl)-2,2-difluoroacetamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorophenyl)-2,2-difluoroacetamide
• Synonyms: N1-(4-chlorophenyl)-2-chloro-2,2-difluoroacetamide

Database IDs

• MDL Number: MFCD00174702
• PubChem SID: 162082696
• PubChem CID: 2780889

CALCULATED PROPERTIES

• Acid pKa: 11.163953
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1540153
• LogD (pH = 7.4): 3.153945
• Log P: 3.154016
• Molar Refractivity: 51.5708 cm^3
• Polarizability: 18.703114 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true