3-chloro-5-(trifluoromethyl)pyrazin-2-amine

• ChemBase ID: 801525
• Molecular Formular: C5H3ClF3N3
• Molecular Mass: 197.5456296
• Monoisotopic Mass: 196.99675945
• SMILES: c1(c(ncc(n1)C(F)(F)F)N)Cl
• Canonical SMILES: Nc1ncc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C5H3ClF3N3/c6-3-4(10)11-1-2(12-3)5(7,8)9/h1H,(H2,10,11)
• InChIKey: RVCZCLSMQQUTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyrazin-2-amine
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyrazin-2-amine
• Synonyms: 3-CHLORO-5-(TRIFLUOROMETHYL)PYRAZIN-2-AMINE

CALCULATED PROPERTIES

• Acid pKa: 17.570753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.391351
• LogD (pH = 7.4): 1.3913531
• Log P: 1.3913532
• Molar Refractivity: 38.2259 cm^3
• Polarizability: 13.250809 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%