N-(hexafluoropropan-2-ylidene)propanamide

• ChemBase编号: 95437
• 分子式: C6H5F6NO
• 平均质量: 221.1004192
• 单一同位素质量: 221.02753311
• SMILES: N(=C(C(F)(F)F)C(F)(F)F)C(=O)CC
• Canonical SMILES: CCC(=O)N=C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H5F6NO/c1-2-3(14)13-4(5(7,8)9)6(10,11)12/h2H2,1H3
• InChIKey: PCLUXRLBJCEHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(hexafluoropropan-2-ylidene)propanamide
• IUPAC传统名: N-(hexafluoropropan-2-ylidene)propanamide
• 别名: N1-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]propanamide

登记号

• MDL号: MFCD00114933
• PubChem SID: 162082086
• PubChem CID: 2779779

理论计算性质

• Acid pKa: 19.132969
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6206393
• LogD (pH = 7.4): 2.6206393
• Log P: 2.6206393
• 摩尔折射率: 34.2651 cm^3
• 极化性: 12.290211 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true