{1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino 2,3,3-trichloroprop-2-enoate

• ChemBase编号: 95583
• 分子式: C14H7Cl3F6N2O2
• 平均质量: 455.5669992
• 单一同位素质量: 453.94772983
• SMILES: N(=C(\C=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N)/OC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: N/C(=N\OC(=O)C(=C(Cl)Cl)Cl)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7Cl3F6N2O2/c15-10(11(16)17)12(26)27-25-9(24)2-1-6-3-7(13(18,19)20)5-8(4-6)14(21,22)23/h1-5H,(H2,24,25)
• InChIKey: FDDFINZVQSMYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino 2,3,3-trichloroprop-2-enoate
• IUPAC传统名: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino 2,3,3-trichloroprop-2-enoate
• 别名: O1-(2,3,3-trichloroacryloyl)-3-[3,5-di(trifluoromethyl)phenyl]prop-2-enehydroximamide

登记号

• MDL号: MFCD00119727
• PubChem SID: 162082232
• PubChem CID: 5915646

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.410455
• LogD (pH = 7.4): 5.427071
• Log P: 5.427287
• 摩尔折射率: 99.7634 cm^3
• 极化性: 32.22086 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false