N,N-dimethylazetidine-3-carboxamide; bis(trifluoroacetic acid)

• ChemBase编号: 61984
• 分子式: C10H14F6N2O5
• 平均质量: 356.2189792
• 单一同位素质量: 356.08069088
• SMILES: C(=O)(C1CNC1)N(C)C.C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN(C(=O)C1CNC1)C
• InChI: InChI=1S/C6H12N2O.2C2HF3O2/c1-8(2)6(9)5-3-7-4-5;2*3-2(4,5)1(6)7/h5,7H,3-4H2,1-2H3;2*(H,6,7)
• InChIKey: DNKIFYNAAMTTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethylazetidine-3-carboxamide; bis(trifluoroacetic acid)
• IUPAC传统名: N,N-dimethylazetidine-3-carboxamide; bis(trifluoroacetic acid)
• 别名: Azetidine-3-carboxylic acid dimethylamide di(trifluoroacetic acid salt)

登记号

• MDL号: MFCD21605766
• PubChem SID: 162027723
• PubChem CID: 71298532

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.211632
• LogD (pH = 7.4): -3.0324767
• Log P: -1.0566807
• 摩尔折射率: 35.1809 cm^3
• 极化性: 13.794192 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 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