hydrazinium 2,2,2-trifluoro-N-(trifluoroacetyl)ethanecarbohydrazonate

• ChemBase ID: 96725
• Molecular Formular: C4H6F6N4O2
• Molecular Mass: 256.1064592
• Monoisotopic Mass: 256.03949477
• SMILES: N(=C(\C(F)(F)F)/[O-])/NC(=O)C(F)(F)F.[NH3+]N
• Canonical SMILES: O=C(C(F)(F)F)N/N=C(/C(F)(F)F)\[O-].N[NH3+]
• InChI: InChI=1S/C4H2F6N2O2.H4N2/c5-3(6,7)1(13)11-12-2(14)4(8,9)10;1-2/h(H,11,13)(H,12,14);1-2H2
• InChIKey: PMVIDYMSSRPNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrazinium 2,2,2-trifluoro-N-(trifluoroacetyl)ethanecarbohydrazonate
• IUPAC Traditional name: diazanium 2,2,2-trifluoro-N-(trifluoroacetyl)ethanecarbohydrazonate
• Synonyms: hydrazinium N1-(2,2,2-trifluoroacetyl)-2,2,2-trifluoroethanehydrazonoate

Database IDs

• MDL Number: MFCD00833172
• PubChem SID: 162083374
• PubChem CID: 9582368

CALCULATED PROPERTIES

• Acid pKa: -2.598805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0649328
• LogD (pH = 7.4): -2.064963
• Log P: 1.4645237
• Molar Refractivity: 40.4242 cm^3
• Polarizability: 10.667472 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true