2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 95618
• Molecular Formular: C7H4F2N2O3
• Molecular Mass: 202.1150664
• Monoisotopic Mass: 202.01899844
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)N)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)C(=O)N)F
• InChI: InChI=1S/C7H4F2N2O3/c8-3-1-2-4(11(13)14)6(9)5(3)7(10)12/h1-2H,(H2,10,12)
• InChIKey: GJMBOZSWKMBYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-nitrobenzamide
• IUPAC Traditional name: 2,6-difluoro-3-nitrobenzamide
• Synonyms: 2,6-difluoro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00120281
• PubChem SID: 162082267
• PubChem CID: 2780101

CALCULATED PROPERTIES

• Acid pKa: 10.44297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0492786
• LogD (pH = 7.4): 1.0496248
• Log P: 1.0492742
• Molar Refractivity: 42.8939 cm^3
• Polarizability: 14.856874 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true