N-(2-aminoethyl)-2,2,2-trifluoroacetamide hydrochloride

• ChemBase编号: 33165
• 分子式: C4H8ClF3N2O
• 平均质量: 192.5673296
• 单一同位素质量: 192.02772523
• SMILES: C(C(=O)NCCN)(F)(F)F.Cl
• Canonical SMILES: NCCNC(=O)C(F)(F)F.Cl
• InChI: InChI=1S/C4H7F3N2O.ClH/c5-4(6,7)3(10)9-2-1-8;/h1-2,8H2,(H,9,10);1H
• InChIKey: IGNLUCQRRFXTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-aminoethyl)-2,2,2-trifluoroacetamide hydrochloride
• IUPAC传统名: N-(2-aminoethyl)-2,2,2-trifluoroacetamide hydrochloride
• 别名: N-(2-Aminoethyl)-2,2,2-trifluoroacetamide hydrochloride; N-(2-Aminoethyl)-2,2,2-trifluoroacetamide hydrochloride

登记号

• MDL号: MFCD01630946
• PubChem SID: 160996472
• PubChem CID: 23021610

理论计算性质

• Acid pKa: 4.64088
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.40309
• LogD (pH = 7.4): -1.3481055
• Log P: -1.3491699
• 摩尔折射率: 28.3226 cm^3
• 极化性: 10.558201 Å^3
• 极化表面积: 55.12 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

产品相关信息

• Empirical Formula (Hill Notation): C4H8ClF3N2O

详细说明

Sigma Aldrich - CBR00877

Other Notes
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