2-(pyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase编号: 31946
• 分子式: C13H17F3N2
• 平均质量: 258.2826896
• 单一同位素质量: 258.13438321
• SMILES: C(c1cc(C(N2CCCC2)CN)ccc1)(F)(F)F
• Canonical SMILES: NCC(c1cccc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C13H17F3N2/c14-13(15,16)11-5-3-4-10(8-11)12(9-17)18-6-1-2-7-18/h3-5,8,12H,1-2,6-7,9,17H2
• InChIKey: PPLXHGHETKESBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-(pyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
• 别名: 2-Pyrrolidin-1-yl-2-(3-trifluoromethyl-phenyl)-ethylamine

登记号

• MDL号: MFCD09742775
• PubChem SID: 160995253
• PubChem CID: 16795956

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9141628
• LogD (pH = 7.4): 0.8914961
• Log P: 2.4610717
• 摩尔折射率: 65.7354 cm^3
• 极化性: 24.688524 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false