6-(trifluoromethyl)-9H-purine

• ChemBase ID: 815668
• Molecular Formular: C6H3F3N4
• Molecular Mass: 188.1100296
• Monoisotopic Mass: 188.03098078
• SMILES: c1nc2c(ncnc2[nH]1)C(F)(F)F
• Canonical SMILES: FC(c1ncnc2c1nc[nH]2)(F)F
• InChI: InChI=1S/C6H3F3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)
• InChIKey: RPGVDXOVVBWOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-9H-purine
• IUPAC Traditional name: 6-(trifluoromethyl)-9H-purine
• Synonyms: 6-(trifluoromethyl)-9H-purine

Database IDs

• CAS Number: 672-41-3

CALCULATED PROPERTIES

• Acid pKa: 9.4248295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96704435
• LogD (pH = 7.4): 0.9634866
• Log P: 0.9671545
• Molar Refractivity: 37.1871 cm^3
• Polarizability: 13.6114025 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%