methyl[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amine

• ChemBase编号: 98681
• 分子式: C10H12F3N
• 平均质量: 203.2041896
• 单一同位素质量: 203.09218405
• SMILES: FC(c1c(cccc1)[C@H](C)NC)(F)F
• Canonical SMILES: CN[C@H](c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C10H12F3N/c1-7(14-2)8-5-3-4-6-9(8)10(11,12)13/h3-7,14H,1-2H3/t7-/m0/s1
• InChIKey: MSIIWASETQDPAJ-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amine
• IUPAC传统名: methyl[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amine
• 别名: (1R)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}methylamine; (1R)-N-Methyl-1-[2-(trifluoromethyl)phenyl]ethylamine; (1S)-N-{1-[2-(Trifluoromethyl)phenyl]ethyl}methylamine; (1S)-N-Methyl-1-[2-(trifluoromethyl)phenyl]ethylamine

登记号

• PubChem SID: 162105162
• PubChem CID: 24890735

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.34822685
• LogD (pH = 7.4): 0.7397862
• Log P: 2.826018
• 摩尔折射率: 49.6985 cm^3
• 极化性: 18.406746 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant