2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 795951
• Molecular Formular: C9H11F3N2O
• Molecular Mass: 220.1916496
• Monoisotopic Mass: 220.08234764
• SMILES: c1c(nc(nc1C(F)(F)F)C(C)(C)C)O
• Canonical SMILES: Oc1cc(nc(n1)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-8(2,3)7-13-5(9(10,11)12)4-6(15)14-7/h4H,1-3H3,(H,13,14,15)
• InChIKey: GSKVWYTUBVEFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-ol

Database IDs

• CAS Number: 193610-95-6

CALCULATED PROPERTIES

• Acid pKa: 11.55619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9426293
• LogD (pH = 7.4): 3.9426003
• Log P: 3.9426298
• Molar Refractivity: 48.9452 cm^3
• Polarizability: 17.731148 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%