N-(2-chloro-6-fluoro-3-nitrophenyl)acetamide

• ChemBase ID: 95295
• Molecular Formular: C8H6ClFN2O3
• Molecular Mass: 232.5962432
• Monoisotopic Mass: 232.00509796
• SMILES: [N+](=O)(c1ccc(c(c1Cl)NC(=O)C)F)[O-]
• Canonical SMILES: CC(=O)Nc1c(F)ccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClFN2O3/c1-4(13)11-8-5(10)2-3-6(7(8)9)12(14)15/h2-3H,1H3,(H,11,13)
• InChIKey: WFHKGFKXWQBKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-fluoro-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-chloro-6-fluoro-3-nitrophenyl)acetamide
• Synonyms: N1-(2-chloro-6-fluoro-3-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00275692
• PubChem SID: 162081945
• PubChem CID: 2779526

CALCULATED PROPERTIES

• Acid pKa: 11.030521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8976858
• LogD (pH = 7.4): 1.8975904
• Log P: 1.897687
• Molar Refractivity: 53.2669 cm^3
• Polarizability: 18.966276 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true