3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl N-(trichloroethenyl)carbamate

• ChemBase编号: 95579
• 分子式: C14H6Cl3F6NO2
• 平均质量: 440.5523592
• 单一同位素质量: 438.9368308
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H6Cl3F6NO2/c15-10(16)11(17)24-12(25)26-3-1-2-7-4-8(13(18,19)20)6-9(5-7)14(21,22)23/h4-6H,3H2,(H,24,25)
• InChIKey: ZPPJECZXOHEMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl N-(trichloroethenyl)carbamate
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl N-(trichloroethenyl)carbamate
• 别名: 3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl N-(1,2,2-trichlorovinyl)carbamate

登记号

• MDL号: MFCD00177960
• PubChem SID: 162082228
• PubChem CID: 2780021

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.837106
• LogD (pH = 7.4): 5.837033
• Log P: 5.837107
• 摩尔折射率: 102.1201 cm^3
• 极化性: 30.599188 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 11.115742