2-bromo-5-(trifluoromethyl)pyrazine

• ChemBase ID: 814173
• Molecular Formular: C5H2BrF3N2
• Molecular Mass: 226.9819896
• Monoisotopic Mass: 225.93534473
• SMILES: c1c(ncc(n1)C(F)(F)F)Br
• Canonical SMILES: FC(c1ncc(nc1)Br)(F)F
• InChI: InChI=1S/C5H2BrF3N2/c6-4-2-10-3(1-11-4)5(7,8)9/h1-2H
• InChIKey: NMRATCPZBXTQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)pyrazine
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)pyrazine
• Synonyms: 2-bromo-5-(trifluoromethyl)pyrazine

Database IDs

• CAS Number: 1196152-38-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7758744
• LogD (pH = 7.4): 1.7758744
• Log P: 1.7758744
• Molar Refractivity: 35.8109 cm^3
• Polarizability: 13.292362 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%