[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine

• ChemBase编号: 94056
• 分子式: C11H11F6N
• 平均质量: 271.2021592
• 单一同位素质量: 271.07956868
• SMILES: N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
• Canonical SMILES: CN[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C11H11F6N/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-6,18H,1-2H3/t6-/m1/s1
• InChIKey: ZHIAARPZLAPMHX-ZCFIWIBFSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine
• IUPAC传统名: [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](methyl)amine
• 别名: (1R)-1-[3,5-Bis(trifluoromethyl)phenyl]-N-methylethanamine; (1R)-1-[3,5-Bis(trifluoromethyl)phenyl]-N-methylethylamine; (S)-N-Methyl-1-[3,5-bis(trifluoromethyl)phenyl]ethylamine

登记号

• CAS号: 334477-60-0; 511256-36-3
• MDL号: MFCD07779108; MFCD07779109
• PubChem SID: 162080711
• PubChem CID: 16202291

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.5471956
• LogD (pH = 7.4): 1.7191277
• Log P: 3.7038667
• 摩尔折射率: 55.6722 cm^3
• 极化性: 19.90798 Å^3
• 极化表面积: 12.03 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