methyl({[5-(trifluoromethyl)pyrazin-2-yl]methyl})amine

• ChemBase ID: 813790
• Molecular Formular: C7H8F3N3
• Molecular Mass: 191.1537296
• Monoisotopic Mass: 191.06703193
• SMILES: C(NC)c1cnc(cn1)C(F)(F)F
• Canonical SMILES: CNCc1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3/c1-11-2-5-3-13-6(4-12-5)7(8,9)10/h3-4,11H,2H2,1H3
• InChIKey: NFTBAFAEFXIESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(trifluoromethyl)pyrazin-2-yl]methyl})amine
• IUPAC Traditional name: methyl({[5-(trifluoromethyl)pyrazin-2-yl]methyl})amine
• Synonyms: N-methyl-1-(5-(trifluoromethyl)pyrazin-2-yl)methanamine

Database IDs

• CAS Number: 1060812-72-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.987182
• LogD (pH = 7.4): -0.25446656
• Log P: 0.4414205
• Molar Refractivity: 40.0717 cm^3
• Polarizability: 15.017327 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%