2,6-difluoro-N-(4-methoxyphenyl)-3-nitrobenzamide

• ChemBase ID: 96585
• Molecular Formular: C14H10F2N2O4
• Molecular Mass: 308.2370064
• Monoisotopic Mass: 308.06086325
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)Nc1ccc(cc1)OC)F)[O-]
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C14H10F2N2O4/c1-22-9-4-2-8(3-5-9)17-14(19)12-10(15)6-7-11(13(12)16)18(20)21/h2-7H,1H3,(H,17,19)
• InChIKey: FCDCFRNDPGLCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-(4-methoxyphenyl)-3-nitrobenzamide
• IUPAC Traditional name: 2,6-difluoro-N-(4-methoxyphenyl)-3-nitrobenzamide
• Synonyms: 2,6-difluoro-N-(4-methoxyphenyl)-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01567131
• PubChem SID: 162083234
• PubChem CID: 2781752

CALCULATED PROPERTIES

• Acid pKa: 10.1324835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1328378
• LogD (pH = 7.4): 3.1320841
• Log P: 3.1328473
• Molar Refractivity: 75.8122 cm^3
• Polarizability: 26.887253 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true