2,6-difluoro-3-nitro-N-phenylbenzamide

• ChemBase ID: 95536
• Molecular Formular: C13H8F2N2O3
• Molecular Mass: 278.2110264
• Monoisotopic Mass: 278.05029857
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)Nc1ccccc1)F)[O-]
• Canonical SMILES: Fc1ccc(c(c1C(=O)Nc1ccccc1)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H8F2N2O3/c14-9-6-7-10(17(19)20)12(15)11(9)13(18)16-8-4-2-1-3-5-8/h1-7H,(H,16,18)
• InChIKey: JSAGKAYKWQRWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-nitro-N-phenylbenzamide
• IUPAC Traditional name: 2,6-difluoro-3-nitro-N-phenylbenzamide
• Synonyms: 2,6-difluoro-3-nitro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD02682095
• PubChem SID: 162082185
• PubChem CID: 2779934

CALCULATED PROPERTIES

• Acid pKa: 10.333095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2905126
• LogD (pH = 7.4): 3.2900376
• Log P: 3.2905188
• Molar Refractivity: 69.349 cm^3
• Polarizability: 24.32607 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true