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

• ChemBase编号: 801560
• 分子式: C7H8F3NS
• 平均质量: 195.2053296
• 单一同位素质量: 195.03295492
• SMILES: NCc1sc(c(c1)C)C(F)(F)F
• Canonical SMILES: NCc1cc(c(s1)C(F)(F)F)C
• InChI: InChI=1S/C7H8F3NS/c1-4-2-5(3-11)12-6(4)7(8,9)10/h2H,3,11H2,1H3
• InChIKey: PVVPULHZWDXZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-(trifluoromethyl)thiophen-2-yl]methanamine
• IUPAC传统名: [4-methyl-5-(trifluoromethyl)thiophen-2-yl]methanamine
• 别名: [4-METHYL-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): -0.29685432
• LogD (pH = 7.4): 1.1627771
• Log P: 2.535605
• 摩尔折射率: 42.2203 cm^3
• 极化性: 15.384766 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%