N'-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,6-dimethoxybenzohydrazide

• ChemBase ID: 95564
• Molecular Formular: C16H13ClF3N3O5
• Molecular Mass: 419.7397296
• Monoisotopic Mass: 419.04958287
• SMILES: [N+](=O)(c1cc(c(cc1NNC(=O)c1c(cccc1OC)OC)Cl)C(F)(F)F)[O-]
• Canonical SMILES: COc1cccc(c1C(=O)NNc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F)OC
• InChI: InChI=1S/C16H13ClF3N3O5/c1-27-12-4-3-5-13(28-2)14(12)15(24)22-21-10-7-9(17)8(16(18,19)20)6-11(10)23(25)26/h3-7,21H,1-2H3,(H,22,24)
• InChIKey: MFAGDCFNPYOGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,6-dimethoxybenzohydrazide
• IUPAC Traditional name: N'-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,6-dimethoxybenzohydrazide
• Synonyms: N'1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2,6-dimethoxybenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00119574
• PubChem SID: 162082213
• PubChem CID: 3832607

CALCULATED PROPERTIES

• Molar Refractivity: 95.8466 cm^3
• Polarizability: 34.195034 Å^3
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.203653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.6826234
• LogD (pH = 7.4): 4.68256
• Log P: 4.682624