6-methyl-3-[4-(trifluoromethoxy)phenyl]pyridin-2-amine

• ChemBase编号: 608715
• 分子式: C13H11F3N2O
• 平均质量: 268.2344496
• 单一同位素质量: 268.08234764
• SMILES: c1(nc(ccc1c1ccc(OC(F)(F)F)cc1)C)N
• Canonical SMILES: Cc1ccc(c(n1)N)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H11F3N2O/c1-8-2-7-11(12(17)18-8)9-3-5-10(6-4-9)19-13(14,15)16/h2-7H,1H3,(H2,17,18)
• InChIKey: RARIHCQJWAPPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
• IUPAC传统名: 6-methyl-3-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
• 别名: 6-methyl-3-[4-(trifluoromethoxy)phenyl]pyridin-2-amine

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.46
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1977887
• LogD (pH = 7.4): 3.5113955
• Log P: 3.730812
• 摩尔折射率: 61.713 cm^3
• 极化性: 24.96821 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3