5-(trifluoromethyl)pyrazin-2-amine

• ChemBase ID: 802298
• Molecular Formular: C5H4F3N3
• Molecular Mass: 163.1005696
• Monoisotopic Mass: 163.0357318
• SMILES: c1c(ncc(n1)C(F)(F)F)N
• Canonical SMILES: FC(c1ncc(nc1)N)(F)F
• InChI: InChI=1S/C5H4F3N3/c6-5(7,8)3-1-11-4(9)2-10-3/h1-2H,(H2,9,11)
• InChIKey: ILDRNIDSVAZBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrazin-2-amine
• IUPAC Traditional name: 5-(trifluoromethyl)pyrazin-2-amine
• Synonyms: 2-AMINO-5-(TRIFLUOROMETHYL)PYRAZINE

Database IDs

• CAS Number: 69816-38-2

CALCULATED PROPERTIES

• Acid pKa: 19.906973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5671175
• LogD (pH = 7.4): 0.56713116
• Log P: 0.56713134
• Molar Refractivity: 32.3598 cm^3
• Polarizability: 11.162112 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%