8-(trifluoromethyl)-9H-purin-6-amine

• ChemBase ID: 114895
• Molecular Formular: C6H4F3N5
• Molecular Mass: 203.1246696
• Monoisotopic Mass: 203.04187981
• SMILES: n1c([nH]c2c1c(ncn2)N)C(F)(F)F
• Canonical SMILES: Nc1ncnc2c1nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)
• InChIKey: LMWFSHBVFKCMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-9H-purin-6-amine
• IUPAC Traditional name: 8-(trifluoromethyl)-9H-purin-6-amine
• Synonyms: 8-Trifluoromethyl-9H-purin-6-ylamine

Database IDs

• CAS Number: 2993-05-7
• MDL Number: MFCD08436659
• PubChem SID: 162099974
• PubChem CID: 3635406

CALCULATED PROPERTIES

• Acid pKa: 4.374624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0747763
• LogD (pH = 7.4): 0.027833244
• Log P: 0.7243806
• Molar Refractivity: 42.0502 cm^3
• Polarizability: 14.785421 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.21482

Product Information

• Purity: 90%