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

• ChemBase ID: 301074
• Molecular Formular: C18H26BFN2O3
• Molecular Mass: 348.2200432
• Monoisotopic Mass: 348.20205132
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26BFN2O3/c1-17(2)18(3,4)25-19(24-17)14-7-6-13(12-15(14)20)16(23)22-10-8-21(5)9-11-22/h6-7,12H,8-11H2,1-5H3
• InChIKey: GBRVSNHYTWOPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22418789

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7144104
• LogD (pH = 7.4): 2.8979092
• Log P: 2.9853
• Molar Refractivity: 90.8514 cm^3
• Polarizability: 36.511677 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%