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

• ChemBase ID: 96584
• Molecular Formular: C13H7ClF2N2O3
• Molecular Mass: 312.6560864
• Monoisotopic Mass: 312.01132621
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)Nc1ccc(cc1)Cl)F)[O-]
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C13H7ClF2N2O3/c14-7-1-3-8(4-2-7)17-13(19)11-9(15)5-6-10(12(11)16)18(20)21/h1-6H,(H,17,19)
• InChIKey: MPLBMQKIDNSWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01567128
• PubChem SID: 162083233
• PubChem CID: 2781750

CALCULATED PROPERTIES

• Acid pKa: 9.910253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8945472
• LogD (pH = 7.4): 3.893291
• Log P: 3.8945634
• Molar Refractivity: 74.1538 cm^3
• Polarizability: 26.293856 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true