2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 298107
• Molecular Formular: C13H16BF2NO3
• Molecular Mass: 283.0788464
• Monoisotopic Mass: 283.11913022
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(c(c1)F)C(=O)N)F
• Canonical SMILES: NC(=O)c1c(F)cc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BF2NO3/c1-12(2)13(3,4)20-14(19-12)7-5-8(15)10(11(17)18)9(16)6-7/h5-6H,1-4H3,(H2,17,18)
• InChIKey: GSZDBQKZAWFMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: 2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-Carbamoyl-3,5-difluorobenzeneboronic acid pinacol ester; 4-氨基甲酰基-3,5-二氟苯硼酸频哪酯

Database IDs

• MDL Number: MFCD17215212
• PubChem SID: 180683638
• PubChem CID: 59023072

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.726126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8304975
• LogD (pH = 7.4): 2.8303099
• Log P: 2.8305
• Molar Refractivity: 65.2243 cm^3
• Polarizability: 26.293314 Å^3
• Polar Surface Area: 61.55 Å^2

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%