8-(trifluoromethyl)-9H-purine

• ChemBase ID: 806582
• Molecular Formular: C6H3F3N4
• Molecular Mass: 188.1100296
• Monoisotopic Mass: 188.03098078
• SMILES: c1(nc2cncnc2[nH]1)C(F)(F)F
• Canonical SMILES: FC(c1nc2c([nH]1)ncnc2)(F)F
• InChI: InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)
• InChIKey: YGINUNRCDDYFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-9H-purine
• IUPAC Traditional name: 8-(trifluoromethyl)-9H-purine
• Synonyms: 8-(TRIFLUOROMETHYL)-9H-PURINE

CALCULATED PROPERTIES

• Acid pKa: 7.862021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.938183
• LogD (pH = 7.4): 0.8370757
• Log P: 0.9588491
• Molar Refractivity: 37.0363 cm^3
• Polarizability: 13.610565 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%