3-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine

• ChemBase编号: 808743
• 分子式: C11H11F6N
• 平均质量: 271.2021592
• 单一同位素质量: 271.07956868
• SMILES: NCCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: NCCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H11F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6H,1-3,18H2
• InChIKey: KGXOHTRDLONUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
• 别名: 3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PROPYLAMINE

登记号

• CAS号: 181772-12-3

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.5679516
• LogD (pH = 7.4): 1.0904088
• Log P: 3.5879412
• 摩尔折射率: 55.8348 cm^3
• 极化性: 19.847105 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%