4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 802051
• Molecular Formular: C11H14BF3N2O2
• Molecular Mass: 274.0472696
• Monoisotopic Mass: 274.11004276
• SMILES: c1c(ncnc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(c1ncnc(c1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H14BF3N2O2/c1-9(2)10(3,4)19-12(18-9)8-5-7(11(13,14)15)16-6-17-8/h5-6H,1-4H3
• InChIKey: RLGLITRIYNWROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-6-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• Molar Refractivity: 58.2926 cm^3
• Polarizability: 23.43569 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7477
• LogD (pH = 7.4): 3.7477
• Log P: 3.7477

PROPERTIES

Product Information

• Purity: 98%