2,2,2-trifluoro-N'-[(2Z)-piperazin-2-ylidene]acetohydrazide

• ChemBase ID: 176767
• Molecular Formular: C6H9F3N4O
• Molecular Mass: 210.1570696
• Monoisotopic Mass: 210.07284559
• SMILES: C1CNC/C(=N/NC(=O)C(F)(F)F)/N1
• Canonical SMILES: O=C(C(F)(F)F)N/N=C/1\NCCNC1
• InChI: InChI=1S/C6H9F3N4O/c7-6(8,9)5(14)13-12-4-3-10-1-2-11-4/h10H,1-3H2,(H,11,12)(H,13,14)
• InChIKey: RKIDLJBEMIARHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N'-[(2Z)-piperazin-2-ylidene]acetohydrazide
• IUPAC Traditional name: 2,2,2-trifluoro-N'-[(2Z)-piperazin-2-ylidene]acetohydrazide
• Synonyms: Trifluoroacetic Acid (2Z)-Piperazinylidenehydrazide; N'-[(2Z)-Piperazin-2-ylidene]trifluoroacetohydrazide; N-[(2Z)-Piperazin-2-ylidene]-2,2,2-trifluoroacetohydrazide

Database IDs

• CAS Number: 763105-70-0
• PubChem SID: 164232677
• PubChem CID: 10036009

CALCULATED PROPERTIES

• Acid pKa: 8.600673
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8053188
• LogD (pH = 7.4): -2.2951815
• Log P: -1.3073328
• Molar Refractivity: 41.4611 cm^3
• Polarizability: 15.358214 Å^3
• Polar Surface Area: 65.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P481000

Sitagliptin intermediate.

REFERENCES

• Sarges, R, et al.: J. Med. Chem., 33, 2240 (1990)