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

• ChemBase ID: 61563
• Molecular Formular: C12H15BF3NO2
• Molecular Mass: 273.0592096
• Monoisotopic Mass: 273.11479379
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(C(F)(F)F)cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-5-6-9(17-7-8)12(14,15)16/h5-7H,1-4H3
• InChIKey: SOMIPHAQTXODQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218790-39-6
• MDL Number: MFCD11226774
• PubChem SID: 162027304
• PubChem CID: 45598120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.870398
• LogD (pH = 7.4): 3.8704
• Log P: 3.8704
• Molar Refractivity: 59.1579 cm^3
• Polarizability: 24.231556 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false