N-(3,5-dichlorophenyl)-2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 96594
• Molecular Formular: C13H6Cl2F2N2O3
• Molecular Mass: 347.1011464
• Monoisotopic Mass: 345.97235386
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1cc(cc(c1)Cl)Cl)F)[O-]
• Canonical SMILES: Clc1cc(cc(c1)Cl)NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C13H6Cl2F2N2O3/c14-6-3-7(15)5-8(4-6)18-13(20)11-9(16)1-2-10(12(11)17)19(21)22/h1-5H,(H,18,20)
• InChIKey: QSOTVEYENNHNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichlorophenyl)-2,6-difluoro-3-nitrobenzamide
• IUPAC Traditional name: N-(3,5-dichlorophenyl)-2,6-difluoro-3-nitrobenzamide
• Synonyms: N-(3,5-dichlorophenyl)-2,6-difluoro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01567154
• PubChem SID: 162083243
• PubChem CID: 2781769

CALCULATED PROPERTIES

• Acid pKa: 8.844996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4984217
• LogD (pH = 7.4): 4.4840693
• Log P: 4.498608
• Molar Refractivity: 78.9586 cm^3
• Polarizability: 28.283485 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true