4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 802045
• Molecular Formular: C11H14BF3N2O2
• Molecular Mass: 274.0472696
• Monoisotopic Mass: 274.11004276
• SMILES: c1c(nc(nc1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(c1nccc(n1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H14BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-5-6-16-8(17-7)11(13,14)15/h5-6H,1-4H3
• InChIKey: DVWHLLGINGCMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5003
• LogD (pH = 7.4): 4.5003
• Log P: 4.5003
• Molar Refractivity: 58.3255 cm^3
• Polarizability: 23.439716 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%