(Z)-N-(1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethylidene)hydroxylamine

• ChemBase编号: 281306
• 分子式: C13H10F3NOS
• 平均质量: 285.2848096
• 单一同位素质量: 285.04351961
• SMILES: s1c(ccc1c1ccc(C(F)(F)F)cc1)/C(=N\O)/C
• Canonical SMILES: O/N=C(\c1ccc(s1)c1ccc(cc1)C(F)(F)F)/C
• InChI: InChI=1S/C13H10F3NOS/c1-8(17-18)11-6-7-12(19-11)9-2-4-10(5-3-9)13(14,15)16/h2-7,18H,1H3/b17-8-
• InChIKey: ZHHSYJSRXABLCB-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-(1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethylidene)hydroxylamine
• IUPAC传统名: (Z)-N-(1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethylidene)hydroxylamine
• 别名: (Z)-N-(1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethylidene)hydroxylamine

登记号

• MDL号: MFCD11858148
• PubChem SID: 180666837
• PubChem CID: 43810992

理论计算性质

• Acid pKa: 9.494541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.974985
• LogD (pH = 7.4): 3.9715693
• Log P: 3.9750345
• 摩尔折射率: 68.0664 cm^3
• 极化性: 26.059214 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.979

产品相关信息

• 纯度: 95%