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

• ChemBase ID: 94147
• Molecular Formular: C4H3F6N3O
• Molecular Mass: 223.0765392
• Monoisotopic Mass: 223.01803105
• SMILES: N(C(=O)C(F)(F)F)NC(=N)C(F)(F)F
• Canonical SMILES: N=C(C(F)(F)F)NNC(=O)C(F)(F)F
• InChI: InChI=1S/C4H3F6N3O/c5-3(6,7)1(11)12-13-2(14)4(8,9)10/h(H2,11,12)(H,13,14)
• InChIKey: ANQWQPHOLAKDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N'-(trifluoroethanimidoyl)acetohydrazide
• IUPAC Traditional name: 2,2,2-trifluoro-N'-(trifluoroethanimidoyl)acetohydrazide
• Synonyms: N-Trifluoroacetyl-N'-(trifluoroacetimidoyl)hydrazine 97%

Database IDs

• CAS Number: 758-84-9
• MDL Number: MFCD00276975
• PubChem SID: 162080802
• PubChem CID: 9582141

CALCULATED PROPERTIES

• Acid pKa: 2.9168122
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.15466444
• LogD (pH = 7.4): -0.16325249
• Log P: 0.77958107
• Molar Refractivity: 52.4391 cm^3
• Polarizability: 11.275209 Å^3
• Polar Surface Area: 64.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Irritant