{6-[2-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine

• ChemBase编号: 282779
• 分子式: C13H11F3N2O
• 平均质量: 268.2344496
• 单一同位素质量: 268.08234764
• SMILES: C(c1c(Oc2ncc(cc2)CN)cccc1)(F)(F)F
• Canonical SMILES: NCc1ccc(nc1)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O/c14-13(15,16)10-3-1-2-4-11(10)19-12-6-5-9(7-17)8-18-12/h1-6,8H,7,17H2
• InChIKey: ZJPIHMYRZBVZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[2-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine
• IUPAC传统名: {6-[2-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine
• 别名: {6-[2-(trifluoromethyl)phenoxy]pyridin-3-yl}methanamine

登记号

• MDL号: MFCD09741818
• PubChem SID: 180668310
• PubChem CID: 16794996

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08345907
• LogD (pH = 7.4): 1.1270783
• Log P: 2.853935
• 摩尔折射率: 64.9025 cm^3
• 极化性: 24.183268 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%