[4-cyclopropyl-5-(trifluoromethyl)thiophen-2-yl]methanamine

• ChemBase编号: 801559
• 分子式: C9H10F3NS
• 平均质量: 221.2426096
• 单一同位素质量: 221.04860499
• SMILES: NCc1sc(c(c1)C1CC1)C(F)(F)F
• Canonical SMILES: NCc1cc(c(s1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C9H10F3NS/c10-9(11,12)8-7(5-1-2-5)3-6(4-13)14-8/h3,5H,1-2,4,13H2
• InChIKey: UNBGKYKSWMBFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-cyclopropyl-5-(trifluoromethyl)thiophen-2-yl]methanamine
• IUPAC传统名: [4-cyclopropyl-5-(trifluoromethyl)thiophen-2-yl]methanamine
• 别名: [4-CYCLOPROPYL-5-(TRIFLUOROMETHYL)THIEN-2-YL]METHYLAMINE

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.01547383
• LogD (pH = 7.4): 1.4640145
• Log P: 2.8034668
• 摩尔折射率: 49.5677 cm^3
• 极化性: 18.284103 Å^3
• 极化表面积: 26.02 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: 98%