N'-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl](methyl)amino}-N,N-dimethylmethanimidamide

• ChemBase ID: 95623
• Molecular Formular: C11H12ClF3N4O2
• Molecular Mass: 324.6867896
• Monoisotopic Mass: 324.06008798
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N(/N=C/N(C)C)C)[O-]
• Canonical SMILES: CN(c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F)/N=C/N(C)C
• InChI: InChI=1S/C11H12ClF3N4O2/c1-17(2)6-16-18(3)9-5-8(12)7(11(13,14)15)4-10(9)19(20)21/h4-6H,1-3H3
• InChIKey: GUGRDDCHMDDYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl](methyl)amino}-N,N-dimethylmethanimidamide
• IUPAC Traditional name: N'-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl](methyl)amino}-N,N-dimethylmethanimidamide
• Synonyms: N'-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylhydrazonoformamide

Database IDs

• MDL Number: MFCD00120348
• PubChem SID: 162082272
• PubChem CID: 9582275

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8214318
• LogD (pH = 7.4): 2.1201816
• Log P: 3.1014233
• Molar Refractivity: 83.813 cm^3
• Polarizability: 25.899807 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true