2,2,2-trifluoro-N'-(trifluoroacetyl)acetohydrazide

• ChemBase ID: 94642
• Molecular Formular: C4H2F6N2O2
• Molecular Mass: 224.0612992
• Monoisotopic Mass: 224.00204663
• SMILES: N(NC(=O)C(F)(F)F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NNC(=O)C(F)(F)F
• InChI: InChI=1S/C4H2F6N2O2/c5-3(6,7)1(13)11-12-2(14)4(8,9)10/h(H,11,13)(H,12,14)
• InChIKey: UNVFMKVRYRCPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N'-(trifluoroacetyl)acetohydrazide
• IUPAC Traditional name: 2,2,2-trifluoro-N'-(trifluoroacetyl)acetohydrazide
• Synonyms: N,N'-Bis(trifluoroacetyl)hydrazine 97%

Database IDs

• MDL Number: MFCD00465374
• PubChem SID: 162081296
• PubChem CID: 229754

CALCULATED PROPERTIES

• Acid pKa: 0.41450968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.240263
• LogD (pH = 7.4): -1.2409605
• Log P: 0.6449196
• Molar Refractivity: 29.3522 cm^3
• Polarizability: 10.819174 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC2098

Excellent precursor for Trifluoroacetylhydrazide.Used in NMR studies of acylated hydrazines