2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)pyridine

• ChemBase ID: 815393
• Molecular Formular: C12H15BF3NO3
• Molecular Mass: 289.0586096
• Monoisotopic Mass: 289.10970841
• SMILES: n1c(ccc(c1)OC(F)(F)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(Oc1ccc(nc1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C12H15BF3NO3/c1-10(2)11(3,4)20-13(19-10)9-6-5-8(7-17-9)18-12(14,15)16/h5-7H,1-4H3
• InChIKey: YDQCDBYSMAMJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)pyridine
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)pyridine
• Synonyms: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)pyridine

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9695826
• LogD (pH = 7.4): 4.9695997
• Log P: 4.9696
• Molar Refractivity: 56.94 cm^3
• Polarizability: 25.005999 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%