1-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine

• ChemBase ID: 300843
• Molecular Formular: C17H26BFN2O2
• Molecular Mass: 320.2099432
• Monoisotopic Mass: 320.2071367
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1)F)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H26BFN2O2/c1-16(2)17(3,4)23-18(22-16)13-6-7-15(14(19)12-13)21-10-8-20(5)9-11-21/h6-7,12H,8-11H2,1-5H3
• InChIKey: RFECQDXNBWGCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine
• Synonyms: 1-[2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine; 3-Fluoro-4-(4-methyl-1-piperazinyl)benzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD22988988

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5107465
• LogD (pH = 7.4): 3.933738
• Log P: 4.1056
• Molar Refractivity: 86.4082 cm^3
• Polarizability: 34.79725 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%