2-(azetidin-3-yloxy)-5-(trifluoromethyl)pyridine; trifluoroacetic acid

• ChemBase编号: 46106
• 分子式: C11H10F6N2O3
• 平均质量: 332.1991192
• 单一同位素质量: 332.05956151
• SMILES: C(c1cnc(OC2CNC2)cc1)(F)(F)F.O=C(C(F)(F)F)O
• Canonical SMILES: FC(c1ccc(nc1)OC1CNC1)(F)F.OC(=O)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O.C2HF3O2/c10-9(11,12)6-1-2-8(14-3-6)15-7-4-13-5-7;3-2(4,5)1(6)7/h1-3,7,13H,4-5H2;(H,6,7)
• InChIKey: MJOSWEJTWUYZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azetidin-3-yloxy)-5-(trifluoromethyl)pyridine; trifluoroacetic acid
• IUPAC传统名: 2-(azetidin-3-yloxy)-5-(trifluoromethyl)pyridine; trifluoroacetic acid
• 别名: 2-(3-Azetidinyloxy)-5-(trifluoromethyl) pyridine trifluoroacetate

登记号

• MDL号: MFCD21605758
• PubChem SID: 162050869
• PubChem CID: 71299294

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1980306
• LogD (pH = 7.4): 0.4807521
• Log P: 1.5940468
• 摩尔折射率: 47.0771 cm^3
• 极化性: 17.68033 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false