N-[4-chloro-2-(trifluoromethoxy)phenyl]-2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 96586
• Molecular Formular: C14H6ClF5N2O4
• Molecular Mass: 396.653456
• Monoisotopic Mass: 395.99362546
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)Nc1ccc(cc1OC(F)(F)F)Cl)F)[O-]
• Canonical SMILES: Clc1ccc(c(c1)OC(F)(F)F)NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C14H6ClF5N2O4/c15-6-1-3-8(10(5-6)26-14(18,19)20)21-13(23)11-7(16)2-4-9(12(11)17)22(24)25/h1-5H,(H,21,23)
• InChIKey: RWJZUUDSXIHADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01567132
• PubChem SID: 162083235
• PubChem CID: 2781754

CALCULATED PROPERTIES

• Acid pKa: 8.781899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3254595
• LogD (pH = 7.4): 5.308911
• Log P: 5.325675
• Molar Refractivity: 77.2241 cm^3
• Polarizability: 28.6276 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false