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

• ChemBase编号: 143886
• 分子式: C9H14F3N3O3
• 平均质量: 269.2209696
• 单一同位素质量: 269.09872598
• SMILES: CC(C)c1nc(on1)CNC.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CNCc1onc(n1)C(C)C
• InChI: InChI=1S/C7H13N3O.C2HF3O2/c1-5(2)7-9-6(4-8-3)11-10-7;3-2(4,5)1(6)7/h5,8H,4H2,1-3H3;(H,6,7)
• InChIKey: URNDIWSWIJYKQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13193843
• PubChem SID: 162238103
• PubChem CID: 53398840

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4043928
• LogD (pH = 7.4): 1.0113006
• Log P: 1.1816788
• 摩尔折射率: 43.0749 cm^3
• 极化性: 16.109077 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4
• 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 - CBR00726

Other Notes
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