2,2,2-trifluoro-N'-hydroxy-N-(pyrazin-2-yl)ethanimidamide

• ChemBase ID: 803941
• Molecular Formular: C6H5F3N4O
• Molecular Mass: 206.1253096
• Monoisotopic Mass: 206.04154546
• SMILES: C(=NO)(C(F)(F)F)Nc1cnccn1
• Canonical SMILES: ON=C(C(F)(F)F)Nc1nccnc1
• InChI: InChI=1S/C6H5F3N4O/c7-6(8,9)5(13-14)12-4-3-10-1-2-11-4/h1-3,14H,(H,11,12,13)
• InChIKey: FSMJPGPBUMVVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N'-hydroxy-N-(pyrazin-2-yl)ethanimidamide
• IUPAC Traditional name: 2,2,2-trifluoro-N'-hydroxy-N-(pyrazin-2-yl)ethanimidamide
• Synonyms: 2,2,2-TRIFLUORO-N'-HYDROXY-N-PYRAZIN-2-YLETHANIMIDAMIDE

Database IDs

• CAS Number: 681249-55-8

CALCULATED PROPERTIES

• Acid pKa: -2.4561532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8643384
• LogD (pH = 7.4): -1.8645192
• Log P: -1.4497956
• Molar Refractivity: 41.7526 cm^3
• Polarizability: 14.453488 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%