2-(4-{[2-(trifluoromethoxy)phenyl]methyl}morpholin-2-yl)ethan-1-amine

• ChemBase编号: 779154
• 分子式: C14H19F3N2O2
• 平均质量: 304.3080696
• 单一同位素质量: 304.13986252
• SMILES: C(Oc1c(CN2CC(OCC2)CCN)cccc1)(F)(F)F
• Canonical SMILES: NCCC1OCCN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H19F3N2O2/c15-14(16,17)21-13-4-2-1-3-11(13)9-19-7-8-20-12(10-19)5-6-18/h1-4,12H,5-10,18H2
• InChIKey: LQAUOYUWZVYCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(trifluoromethoxy)phenyl]methyl}morpholin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{[2-(trifluoromethoxy)phenyl]methyl}morpholin-2-yl)ethanamine
• 别名: (2-{4-[2-(trifluoromethoxy)benzyl]morpholin-2-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0899959
• LogD (pH = 7.4): -0.11607572
• Log P: 2.4499967
• 摩尔折射率: 69.2309 cm^3
• 极化性: 28.017124 Å^3
• 极化表面积: 47.72 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.84
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6