3-[2-(trifluoromethyl)phenyl]propan-1-amine

• ChemBase编号: 808732
• 分子式: C10H12F3N
• 平均质量: 203.2041896
• 单一同位素质量: 203.09218405
• SMILES: NCCCc1c(cccc1)C(F)(F)F
• Canonical SMILES: NCCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H12F3N/c11-10(12,13)9-6-2-1-4-8(9)5-3-7-14/h1-2,4,6H,3,5,7,14H2
• InChIKey: FWMPUPCPWDIRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(trifluoromethyl)phenyl]propan-1-amine
• IUPAC传统名: 3-[2-(trifluoromethyl)phenyl]propan-1-amine
• 别名: 3-(2-TRIFLUOROMETHYL-PHENYL)-PROPYLAMINE

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.30989668
• LogD (pH = 7.4): 0.2125646
• Log P: 2.7100925
• 摩尔折射率: 49.8611 cm^3
• 极化性: 18.340605 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%