2,6-difluoro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 96596
• Molecular Formular: C14H7F5N2O3
• Molecular Mass: 346.208996
• Monoisotopic Mass: 346.03768319
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccc(cc1)C(F)(F)F)F)[O-]
• Canonical SMILES: O=C(c1c(F)ccc(c1F)[N+](=O)[O-])Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H7F5N2O3/c15-9-5-6-10(21(23)24)12(16)11(9)13(22)20-8-3-1-7(2-4-8)14(17,18)19/h1-6H,(H,20,22)
• InChIKey: IXWOXFCYHHCEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 2,6-difluoro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
• Synonyms: 2,6-difluoro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD01567172
• PubChem SID: 162083245
• PubChem CID: 2781772

CALCULATED PROPERTIES

• Acid pKa: 9.965384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.168353
• LogD (pH = 7.4): 4.1672463
• Log P: 4.1683674
• Molar Refractivity: 75.3227 cm^3
• Polarizability: 25.811659 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true