methyl[2-(oxan-2-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 865006
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C(c1c(CN(CCC2OCCCC2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)CCC1CCCCO1
• InChI: InChI=1S/C16H22F3NO/c1-20(10-9-14-7-4-5-11-21-14)12-13-6-2-3-8-15(13)16(17,18)19/h2-3,6,8,14H,4-5,7,9-12H2,1H3
• InChIKey: GATBSFDTCAAUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-2-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(oxan-2-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-2-(tetrahydro-2H-pyran-2-yl)-N-[2-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5522133
• LogD (pH = 7.4): 2.1775331
• Log P: 3.7156086
• 摩尔折射率: 78.2955 cm^3
• 极化性: 29.377855 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.36
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 6