N-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}methanesulfonamide

• ChemBase编号: 335374
• 分子式: C8H17F3N2O2S
• 平均质量: 262.2929896
• 单一同位素质量: 262.09628345
• SMILES: S(=O)(=O)(N(CCNC(CC(F)(F)F)C)C)C
• Canonical SMILES: CC(CC(F)(F)F)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C8H17F3N2O2S/c1-7(6-8(9,10)11)12-4-5-13(2)16(3,14)15/h7,12H,4-6H2,1-3H3
• InChIKey: JOZOCMKXWJQBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}methanesulfonamide
• 别名: N-methyl-N-{2-[(3,3,3-trifluoro-1-methylpropyl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6274822
• LogD (pH = 7.4): -0.8905563
• Log P: 0.13209014
• 摩尔折射率: 54.9054 cm^3
• 极化性: 21.805803 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5