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

• ChemBase ID: 97776
• Molecular Formular: C12H15BF3NO2
• Molecular Mass: 273.0592096
• Monoisotopic Mass: 273.11479379
• SMILES: n1cc(cc(c1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16/h5-7H,1-4H3
• InChIKey: LFZDWNHGQKQVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
• Synonyms: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine; 5-(Trifluoromethyl)pyridine-3-boronic acid, pinacol ester

Database IDs

• CAS Number: 1084953-47-8
• PubChem SID: 162084328
• PubChem CID: 53397904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4703991
• LogD (pH = 7.4): 3.4712887
• Log P: 3.4713
• Molar Refractivity: 59.5299 cm^3
• Polarizability: 24.228397 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon