{2-[2-(trifluoromethyl)phenoxy]pyridin-4-yl}methanamine

• ChemBase编号: 258784
• 分子式: C13H11F3N2O
• 平均质量: 268.2344496
• 单一同位素质量: 268.08234764
• SMILES: C(c1c(Oc2nccc(c2)CN)cccc1)(F)(F)F
• Canonical SMILES: NCc1ccnc(c1)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O/c14-13(15,16)10-3-1-2-4-11(10)19-12-7-9(8-17)5-6-18-12/h1-7H,8,17H2
• InChIKey: AJQSGEUUHKBUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(trifluoromethyl)phenoxy]pyridin-4-yl}methanamine
• IUPAC传统名: {2-[2-(trifluoromethyl)phenoxy]pyridin-4-yl}methanamine
• 别名: {2-[2-(trifluoromethyl)phenoxy]pyridin-4-yl}methanamine

登记号

• MDL号: MFCD09728061
• PubChem SID: 164314694
• PubChem CID: 16781362

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08865717
• LogD (pH = 7.4): 1.1019458
• Log P: 2.853935
• 摩尔折射率: 64.9025 cm^3
• 极化性: 24.183035 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.578

产品相关信息

• 纯度: 95%