2,2,2-trifluoro-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase ID: 796681
• Molecular Formular: C13H19BF3NO3
• Molecular Mass: 305.1010696
• Monoisotopic Mass: 305.14100853
• SMILES: C(=O)(C(F)(F)F)N1CC=C(CC1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(C(F)(F)F)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-5-7-18(8-6-9)10(19)13(15,16)17/h5H,6-8H2,1-4H3
• InChIKey: ZOLWQCYZJVCWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• Synonyms: 2,2,2-Trifluoro-1-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone

Database IDs

• CAS Number: 878805-74-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2811
• LogD (pH = 7.4): 2.2811
• Log P: 2.2811
• Molar Refractivity: 67.9406 cm^3
• Polarizability: 26.925503 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%