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

• ChemBase ID: 300330
• Molecular Formular: C17H23BFNO3
• Molecular Mass: 319.1788232
• Monoisotopic Mass: 319.17550222
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1)F)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H23BFNO3/c1-16(2)17(3,4)23-18(22-16)12-5-6-15(14(19)11-12)20-9-7-13(21)8-10-20/h5-6,11H,7-10H2,1-4H3
• InChIKey: FHDDBZKNBFPROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22988984

CALCULATED PROPERTIES

• Acid pKa: 18.769182
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4656
• LogD (pH = 7.4): 4.4656
• Log P: 4.4656
• Molar Refractivity: 82.8335 cm^3
• Polarizability: 33.362053 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%