3-[5-(trifluoromethyl)pyrazin-2-yl]propan-1-amine

• ChemBase ID: 814316
• Molecular Formular: C8H10F3N3
• Molecular Mass: 205.1803096
• Monoisotopic Mass: 205.082682
• SMILES: C(CCc1cnc(cn1)C(F)(F)F)N
• Canonical SMILES: NCCCc1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H10F3N3/c9-8(10,11)7-5-13-6(4-14-7)2-1-3-12/h4-5H,1-3,12H2
• InChIKey: MXOMETWQRAVGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)pyrazin-2-yl]propan-1-amine
• IUPAC Traditional name: 3-[5-(trifluoromethyl)pyrazin-2-yl]propan-1-amine
• Synonyms: 3-(5-(trifluoromethyl)pyrazin-2-yl)propan-1-amine

Database IDs

• CAS Number: 1196146-64-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4854243
• LogD (pH = 7.4): -1.9618039
• Log P: 0.534514
• Molar Refractivity: 44.7515 cm^3
• Polarizability: 16.741293 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%