1-[5-(trifluoromethyl)pyrazin-2-yl]ethan-1-one

• ChemBase ID: 813787
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: C(=O)(C)c1cnc(cn1)C(F)(F)F
• Canonical SMILES: CC(=O)c1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c1-4(13)5-2-12-6(3-11-5)7(8,9)10/h2-3H,1H3
• InChIKey: MDYAQPCSNDPWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyrazin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyrazin-2-yl]ethanone
• Synonyms: 1-(5-(trifluoromethyl)pyrazin-2-yl)ethanone

Database IDs

• CAS Number: 1060812-68-1

CALCULATED PROPERTIES

• Acid pKa: 14.3992405
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74509764
• LogD (pH = 7.4): 0.7450976
• Log P: 0.74509764
• Molar Refractivity: 37.3767 cm^3
• Polarizability: 13.725221 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%