N-(2-chloroacetyl)-4-(difluoromethoxy)benzamide

• ChemBase ID: 231836
• Molecular Formular: C10H8ClF2NO3
• Molecular Mass: 263.6252264
• Monoisotopic Mass: 263.01607724
• SMILES: C(=O)(NC(=O)CCl)c1ccc(OC(F)F)cc1
• Canonical SMILES: ClCC(=O)NC(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C10H8ClF2NO3/c11-5-8(15)14-9(16)6-1-3-7(4-2-6)17-10(12)13/h1-4,10H,5H2,(H,14,15,16)
• InChIKey: HCJVYXDZZNGMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-4-(difluoromethoxy)benzamide
• IUPAC Traditional name: N-(2-chloroacetyl)-4-(difluoromethoxy)benzamide
• Synonyms: N-(2-Chloro-acetyl)-4-difluoromethoxy-benzamide

Database IDs

• MDL Number: MFCD03982152
• PubChem SID: 164287746
• PubChem CID: 2366971

CALCULATED PROPERTIES

• Acid pKa: 7.82766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0958533
• LogD (pH = 7.4): 1.9619621
• Log P: 2.118925
• Molar Refractivity: 55.9276 cm^3
• Polarizability: 21.065615 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.931

Product Information

• Purity: 95%