N'-(2-chloro-5-nitrobenzoyl)-4-(trifluoromethyl)benzohydrazide

• ChemBase ID: 95367
• Molecular Formular: C15H9ClF3N3O4
• Molecular Mass: 387.6978696
• Monoisotopic Mass: 387.02336812
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccc(cc1)C(F)(F)F)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H9ClF3N3O4/c16-12-6-5-10(22(25)26)7-11(12)14(24)21-20-13(23)8-1-3-9(4-2-8)15(17,18)19/h1-7H,(H,20,23)(H,21,24)
• InChIKey: RKMFHCIXCIPQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloro-5-nitrobenzoyl)-4-(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: N'-(2-chloro-5-nitrobenzoyl)-4-(trifluoromethyl)benzohydrazide
• Synonyms: N'1-[4-(trifluoromethyl)benzoyl]-2-chloro-5-nitrobenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00117798
• PubChem SID: 162082016
• PubChem CID: 3436305

CALCULATED PROPERTIES

• Acid pKa: 11.532474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5104883
• LogD (pH = 7.4): 3.5104601
• Log P: 3.5104885
• Molar Refractivity: 86.776 cm^3
• Polarizability: 30.860771 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true