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

• ChemBase编号: 143885
• 分子式: C9H14F3N3O3
• 平均质量: 269.2209696
• 单一同位素质量: 269.09872598
• SMILES: CC(C)c1nc(on1)C(C)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(c1noc(n1)C(N)C)C
• InChI: InChI=1S/C7H13N3O.C2HF3O2/c1-4(2)6-9-7(5(3)8)11-10-6;3-2(4,5)1(6)7/h4-5H,8H2,1-3H3;(H,6,7)
• InChIKey: SBEVWEMCYWHUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine; trifluoroacetic acid
• IUPAC传统名: 1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethanamine; trifluoroacetic acid
• 别名: 1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)ethanamine trifluoroacetate

登记号

• MDL号: MFCD13193924
• PubChem SID: 162238102
• PubChem CID: 53398844

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5249373
• LogD (pH = 7.4): 1.036984
• Log P: 1.3142737
• 摩尔折射率: 42.7942 cm^3
• 极化性: 16.108908 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): C9H14F3N3O3

详细说明

Sigma Aldrich - CBR00730

Other Notes
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