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

• ChemBase ID: 796966
• Molecular Formular: C15H21BF3NO3
• Molecular Mass: 331.1383496
• Monoisotopic Mass: 331.1566586
• SMILES: n1c(c(cc(c1)B1OC(C(O1)(C)C)(C)C)C(F)(F)F)OC(C)C
• Canonical SMILES: CC(Oc1ncc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H21BF3NO3/c1-9(2)21-12-11(15(17,18)19)7-10(8-20-12)16-22-13(3,4)14(5,6)23-16/h7-9H,1-6H3
• InChIKey: ILSFYCBFQZKMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-isopropoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
• Synonyms: 2-Isopropoxy-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoroMethyl)pyridine

Database IDs

• CAS Number: 1334607-81-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.672793
• LogD (pH = 7.4): 4.6728
• Log P: 4.6728
• Molar Refractivity: 75.474 cm^3
• Polarizability: 30.420675 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%