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

• ChemBase ID: 96588
• Molecular Formular: C14H7F5N2O4
• Molecular Mass: 362.208396
• Monoisotopic Mass: 362.03259781
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccccc1OC(F)(F)F)F)[O-]
• Canonical SMILES: O=C(c1c(F)ccc(c1F)[N+](=O)[O-])Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H7F5N2O4/c15-7-5-6-9(21(23)24)12(16)11(7)13(22)20-8-3-1-2-4-10(8)25-14(17,18)19/h1-6H,(H,20,22)
• InChIKey: HLUFLZRPFOCYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01567136
• PubChem SID: 162083237
• PubChem CID: 2781758

CALCULATED PROPERTIES

• Acid pKa: 9.192699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7215466
• LogD (pH = 7.4): 4.715035
• Log P: 4.72163
• Molar Refractivity: 72.4193 cm^3
• Polarizability: 26.617613 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true