[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]dimethylamine

• ChemBase编号: 333999
• 分子式: C15H14ClF3N2O
• 平均质量: 330.7326696
• 单一同位素质量: 330.07467542
• SMILES: C(c1cc(c(nc1)Oc1c(CN(C)C)cccc1)Cl)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1Oc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H14ClF3N2O/c1-21(2)9-10-5-3-4-6-13(10)22-14-12(16)7-11(8-20-14)15(17,18)19/h3-8H,9H2,1-2H3
• InChIKey: IVYHLNVOVZVQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]dimethylamine
• IUPAC传统名: [(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]dimethylamine
• 别名: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6186864
• LogD (pH = 7.4): 3.392715
• Log P: 4.273608
• 摩尔折射率: 79.7766 cm^3
• 极化性: 29.810686 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.67
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4