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

• ChemBase ID: 298115
• Molecular Formular: C13H17BFNO3
• Molecular Mass: 265.0883832
• Monoisotopic Mass: 265.12855203
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1)F)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BFNO3/c1-12(2)13(3,4)19-14(18-12)8-5-6-9(11(16)17)10(15)7-8/h5-7H,1-4H3,(H2,16,17)
• InChIKey: AUQWDALPXJFOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17215213
• PubChem SID: 180683646
• PubChem CID: 59023064

CALCULATED PROPERTIES

• Acid pKa: 12.18651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.691
• LogD (pH = 7.4): 2.6909933
• Log P: 2.691
• Molar Refractivity: 65.0079 cm^3
• Polarizability: 26.532078 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%