N-(4-tert-butylphenyl)-2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 96590
• Molecular Formular: C17H16F2N2O3
• Molecular Mass: 334.3173464
• Monoisotopic Mass: 334.11289882
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccc(cc1)C(C)(C)C)F)[O-]
• Canonical SMILES: O=C(c1c(F)ccc(c1F)[N+](=O)[O-])Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H16F2N2O3/c1-17(2,3)10-4-6-11(7-5-10)20-16(22)14-12(18)8-9-13(15(14)19)21(23)24/h4-9H,1-3H3,(H,20,22)
• InChIKey: FTAYGLFNPADXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-2,6-difluoro-3-nitrobenzamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-2,6-difluoro-3-nitrobenzamide
• Synonyms: N-[4-(tert-butyl)phenyl]-2,6-difluoro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01567138
• PubChem SID: 162083239
• PubChem CID: 2781762

CALCULATED PROPERTIES

• Acid pKa: 10.425894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.83557
• LogD (pH = 7.4): 4.8351865
• Log P: 4.835575
• Molar Refractivity: 88.0149 cm^3
• Polarizability: 31.5233 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true