[5-(trifluoromethyl)pyrazin-2-yl]methanamine

• ChemBase ID: 813789
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: C(N)c1cnc(cn1)C(F)(F)F
• Canonical SMILES: NCc1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)5-3-11-4(1-10)2-12-5/h2-3H,1,10H2
• InChIKey: SUJLKGZRLQHKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyrazin-2-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethyl)pyrazin-2-yl]methanamine
• Synonyms: (5-(trifluoromethyl)pyrazin-2-yl)methanamine

Database IDs

• CAS Number: 1060812-71-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5410013
• LogD (pH = 7.4): -0.8711525
• Log P: 0.008840095
• Molar Refractivity: 35.2971 cm^3
• Polarizability: 13.23937 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%