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

• ChemBase ID: 300538
• Molecular Formular: C13H17BFNO3
• Molecular Mass: 265.0883832
• Monoisotopic Mass: 265.12855203
• SMILES: O1C(C(OB1c1c(ccc(C(=O)N)c1)F)(C)C)(C)C
• Canonical SMILES: NC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H17BFNO3/c1-12(2)13(3,4)19-14(18-12)9-7-8(11(16)17)5-6-10(9)15/h5-7H,1-4H3,(H2,16,17)
• InChIKey: RBEAFMIZDXOHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 5-Carbamoyl-2-fluorobenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD18730404

CALCULATED PROPERTIES

• Acid pKa: 13.866134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6909993
• LogD (pH = 7.4): 2.6909997
• Log P: 2.691
• Molar Refractivity: 65.0079 cm^3
• Polarizability: 26.531057 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%