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

• ChemBase ID: 804866
• Molecular Formular: C12H15BF3NO2
• Molecular Mass: 273.0592096
• Monoisotopic Mass: 273.11479379
• SMILES: CC1(C)OB(OC1(C)C)c1nccc(c1)C(F)(F)F
• Canonical SMILES: FC(c1ccnc(c1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)9-7-8(5-6-17-9)12(14,15)16/h5-7H,1-4H3
• InChIKey: QUTZULRHECZGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine
• Synonyms: 4-(TRIFLUOROMETHYL)PYRIDINE-2-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1096689-46-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.169832
• LogD (pH = 7.4): 4.169899
• Log P: 4.1699
• Molar Refractivity: 59.8434 cm^3
• Polarizability: 24.231594 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%