N-[3,5-bis(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide

• ChemBase ID: 96598
• Molecular Formular: C15H6F8N2O3
• Molecular Mass: 414.2069656
• Monoisotopic Mass: 414.02506782
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)F)[O-]
• Canonical SMILES: O=C(c1c(F)ccc(c1F)[N+](=O)[O-])Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H6F8N2O3/c16-9-1-2-10(25(27)28)12(17)11(9)13(26)24-8-4-6(14(18,19)20)3-7(5-8)15(21,22)23/h1-5H,(H,24,26)
• InChIKey: DENNNLIKPKKVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide
• Synonyms: N-[3,5-bis(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01567174
• PubChem SID: 162083247
• PubChem CID: 2781776

CALCULATED PROPERTIES

• Acid pKa: 8.836631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0460258
• LogD (pH = 7.4): 5.0313993
• Log P: 5.0462155
• Molar Refractivity: 81.2964 cm^3
• Polarizability: 27.495647 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false