N-(2,4-difluoro-5-nitrophenyl)acetamide

• ChemBase ID: 95289
• Molecular Formular: C8H6F2N2O3
• Molecular Mass: 216.1416464
• Monoisotopic Mass: 216.0346485
• SMILES: [N+](=O)(c1cc(c(cc1F)F)NC(=O)C)[O-]
• Canonical SMILES: CC(=O)Nc1cc([N+](=O)[O-])c(cc1F)F
• InChI: InChI=1S/C8H6F2N2O3/c1-4(13)11-7-3-8(12(14)15)6(10)2-5(7)9/h2-3H,1H3,(H,11,13)
• InChIKey: ROTRYCVIIHNNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluoro-5-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2,4-difluoro-5-nitrophenyl)acetamide
• Synonyms: N1-(2,4-difluoro-5-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00239233
• PubChem SID: 162081939
• PubChem CID: 2779511

CALCULATED PROPERTIES

• Acid pKa: 11.887713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.436344
• LogD (pH = 7.4): 1.4363308
• Log P: 1.4363443
• Molar Refractivity: 48.6785 cm^3
• Polarizability: 16.805828 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true