2,2,2-trifluoro-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 813532
• Molecular Formular: C6H4F3N3O
• Molecular Mass: 191.1106696
• Monoisotopic Mass: 191.03064642
• SMILES: C(C(=O)Nc1cnccn1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1nccnc1
• InChI: InChI=1S/C6H4F3N3O/c7-6(8,9)5(13)12-4-3-10-1-2-11-4/h1-3H,(H,11,12,13)
• InChIKey: KDOPMJSLFQNWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(pyrazin-2-yl)acetamide
• Synonyms: ACETAMIDE, 2,2,2-TRIFLUORO-N-2-PYRAZINYL-

Database IDs

• CAS Number: 129476-64-8

CALCULATED PROPERTIES

• Acid pKa: 10.225541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5023884
• LogD (pH = 7.4): 0.5017813
• Log P: 0.5023975
• Molar Refractivity: 37.9309 cm^3
• Polarizability: 13.158805 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%