1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethan-1-amine; trifluoroacetic acid

• ChemBase编号: 143863
• 分子式: C8H12F3N3O3
• 平均质量: 255.1943896
• 单一同位素质量: 255.08307592
• SMILES: CCc1nc(on1)C(C)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CCc1noc(n1)C(N)C
• InChI: InChI=1S/C6H11N3O.C2HF3O2/c1-3-5-8-6(4(2)7)10-9-5;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3;(H,6,7)
• InChIKey: DMUDJJQKSFZITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethan-1-amine; trifluoroacetic acid
• IUPAC传统名: 1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethanamine; trifluoroacetic acid
• 别名: 1-(3-Ethyl-1,2,4-oxadiazol-5-yl)ethanamine trifluoroacetate

登记号

• MDL号: MFCD13193892
• PubChem SID: 162238080
• PubChem CID: 53398843

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0626212
• LogD (pH = 7.4): 0.49981153
• Log P: 0.7776122
• 摩尔折射率: 38.2197 cm^3
• 极化性: 14.27813 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H12F3N3O3

详细说明

Sigma Aldrich - CBR00729

Other Notes
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