N-(2-bromoethyl)-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide

• ChemBase编号: 95409
• 分子式: C12H14BrF3N2O3S
• 平均质量: 403.2153696
• 单一同位素质量: 401.98605998
• SMILES: S(=O)(=O)(c1ncc(cc1)C(F)(F)F)C(C(=O)NCCBr)(C)C
• Canonical SMILES: BrCCNC(=O)C(S(=O)(=O)c1ccc(cn1)C(F)(F)F)(C)C
• InChI: InChI=1S/C12H14BrF3N2O3S/c1-11(2,10(19)17-6-5-13)22(20,21)9-4-3-8(7-18-9)12(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)
• InChIKey: QRLQFQBKFBEFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-bromoethyl)-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
• IUPAC传统名: N-(2-bromoethyl)-2-methyl-2-[5-(trifluoromethyl)pyridin-2-ylsulfonyl]propanamide
• 别名: N1-(2-bromoethyl)-2-methyl-2-{[5-(trifluoromethyl)-2-pyridyl]sulphonyl}propanamide

登记号

• MDL号: MFCD00110441
• PubChem SID: 162082058
• PubChem CID: 2779722

理论计算性质

• Acid pKa: 12.088654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2709875
• LogD (pH = 7.4): 2.2709796
• Log P: 2.2709875
• 摩尔折射率: 78.2804 cm^3
• 极化性: 30.193893 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true