2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate

• ChemBase编号: 267216
• 分子式: C12H14F3N3O2
• 平均质量: 289.2536696
• 单一同位素质量: 289.10381136
• SMILES: c1(n(cc(c1)C#N)C(C)(C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: N#Cc1cc(n(c1)C(C)(C)C)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C12H14F3N3O2/c1-11(2,3)18-6-8(5-16)4-9(18)17-10(19)20-7-12(13,14)15/h4,6H,7H2,1-3H3,(H,17,19)
• InChIKey: MTYWJIOBYGTZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyanopyrrol-2-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(1-tert-butyl-4-cyano-1H-pyrrol-2-yl)carbamate

登记号

• MDL号: MFCD16547544
• PubChem SID: 164323126
• PubChem CID: 47002962

理论计算性质

• Acid pKa: 14.25653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0882506
• LogD (pH = 7.4): 3.0882506
• Log P: 3.0882506
• 摩尔折射率: 66.4307 cm^3
• 极化性: 24.061733 Å^3
• 极化表面积: 67.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 147 - 149°C
• 疏水性(logP): 2.751

产品相关信息

• 纯度: 95%