2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide

• ChemBase编号: 65601
• 分子式: C17H24BF3N2O3
• 平均质量: 372.1902696
• 单一同位素质量: 372.1832077
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(cc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C17H24BF3N2O3/c1-14(2,3)13(24)23-12-11(8-10(9-22-12)17(19,20)21)18-25-15(4,5)16(6,7)26-18/h8-9H,1-7H3,(H,22,23,24)
• InChIKey: HPNRDPOPMKBCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide
• 别名: N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamide; N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamide

登记号

• MDL号: MFCD18206639
• PubChem SID: 162031340
• PubChem CID: 71299102

理论计算性质

• Acid pKa: 11.668995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.35099
• LogD (pH = 7.4): 5.3510756
• Log P: 5.3511
• 摩尔折射率: 88.4088 cm^3
• 极化性: 34.62375 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C17H24BF3N2O3

详细说明

Sigma Aldrich - ADE000236

Other Notes
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