N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 290866
• 分子式: C15H19BF3NO3
• 平均质量: 329.1224696
• 单一同位素质量: 329.14100853
• SMILES: CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BF3NO3/c1-9(21)20-12-7-6-10(8-11(12)15(17,18)19)16-22-13(2,3)14(4,5)23-16/h6-8H,1-5H3,(H,20,21)
• InChIKey: LBTMJYMEGPLBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
• 别名: N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl)acetamide

登记号

• CAS号: 1150271-66-1
• PubChem SID: 180676397
• PubChem CID: 46739299

理论计算性质

• Acid pKa: 12.437501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1087
• LogD (pH = 7.4): 4.108696
• Log P: 4.1087
• 摩尔折射率: 76.5498 cm^3
• 极化性: 29.994492 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%