2-tert-butyl-4-chloro-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 795952
• Molecular Formular: C9H10ClF3N2
• Molecular Mass: 238.6373096
• Monoisotopic Mass: 238.04846067
• SMILES: c1c(nc(nc1C(F)(F)F)C(C)(C)C)Cl
• Canonical SMILES: Clc1cc(nc(n1)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C9H10ClF3N2/c1-8(2,3)7-14-5(9(11,12)13)4-6(10)15-7/h4H,1-3H3
• InChIKey: PRGHYYFMWHWPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-chloro-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-tert-butyl-4-chloro-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-tert-butyl-4-chloro-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 193611-28-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4532933
• LogD (pH = 7.4): 4.4532933
• Log P: 4.4532933
• Molar Refractivity: 52.5169 cm^3
• Polarizability: 19.073183 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%