N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-nitrobenzamide

• ChemBase ID: 95244
• Molecular Formular: C15H7ClF6N2O3
• Molecular Mass: 412.6710992
• Monoisotopic Mass: 412.00493909
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H7ClF6N2O3/c16-11-2-1-7(3-12(11)24(26)27)13(25)23-10-5-8(14(17,18)19)4-9(6-10)15(20,21)22/h1-6H,(H,23,25)
• InChIKey: ZCJJTKXGSZTLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-nitrobenzamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-nitrobenzamide
• Synonyms: N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01565907
• PubChem SID: 162081894
• PubChem CID: 2779447

CALCULATED PROPERTIES

• Acid pKa: 10.293325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.36485
• LogD (pH = 7.4): 5.3643293
• Log P: 5.3648562
• Molar Refractivity: 85.6684 cm^3
• Polarizability: 29.626106 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false