N-(2,5-difluorophenyl)-2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 96589
• Molecular Formular: C13H6F4N2O3
• Molecular Mass: 314.1919528
• Monoisotopic Mass: 314.03145494
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1c(ccc(c1)F)F)F)[O-]
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-])F
• InChI: InChI=1S/C13H6F4N2O3/c14-6-1-2-7(15)9(5-6)18-13(20)11-8(16)3-4-10(12(11)17)19(21)22/h1-5H,(H,18,20)
• InChIKey: AVOHHYLBZWZXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-2,6-difluoro-3-nitrobenzamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-2,6-difluoro-3-nitrobenzamide
• Synonyms: N-(2,5-difluorophenyl)-2,6-difluoro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01567137
• PubChem SID: 162083238
• PubChem CID: 2781761

CALCULATED PROPERTIES

• Acid pKa: 7.0921865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5655081
• LogD (pH = 7.4): 3.1361406
• Log P: 3.5759225
• Molar Refractivity: 69.7818 cm^3
• Polarizability: 24.046934 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true