ethyl N-(hexafluoropropan-2-ylidene)carbamate

• ChemBase编号: 95436
• 分子式: C6H5F6NO2
• 平均质量: 237.0998192
• 单一同位素质量: 237.02244773
• SMILES: N(=C(C(F)(F)F)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)N=C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H5F6NO2/c1-2-15-4(14)13-3(5(7,8)9)6(10,11)12/h2H2,1H3
• InChIKey: HRXXRHLTFHWCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(hexafluoropropan-2-ylidene)carbamate
• IUPAC传统名: ethyl N-(hexafluoropropan-2-ylidene)carbamate
• 别名: ethyl N-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]carbamate

登记号

• MDL号: MFCD00114932
• PubChem SID: 162082085
• PubChem CID: 2779778

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8962026
• LogD (pH = 7.4): 2.8962026
• Log P: 2.8962026
• 摩尔折射率: 36.0104 cm^3
• 极化性: 13.12123 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true