ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 814072
• Molecular Formular: C15H19BF3NO4
• Molecular Mass: 345.1218696
• Monoisotopic Mass: 345.13592315
• SMILES: O(C(=O)c1cc(cc(n1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C)CC
• Canonical SMILES: CCOC(=O)c1cc(cc(n1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BF3NO4/c1-6-22-12(21)10-7-9(8-11(20-10)15(17,18)19)16-23-13(2,3)14(4,5)24-16/h7-8H,6H2,1-5H3
• InChIKey: RYTXZIUMCBXFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)picolinate

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.1596
• LogD (pH = 7.4): 4.1596
• Log P: 4.1596
• Molar Refractivity: 75.5598 cm^3
• Polarizability: 30.581303 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 98%