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

• ChemBase编号: 95584
• 分子式: C13H9ClF6N2O2
• 平均质量: 374.6661792
• 单一同位素质量: 374.02567454
• SMILES: N(=C(\C=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C13H9ClF6N2O2/c14-6-11(23)24-22-10(21)2-1-7-3-8(12(15,16)17)5-9(4-7)13(18,19)20/h1-5H,6H2,(H2,21,22)
• InChIKey: NBYDQZWYRNRXOT-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-chloroacetate
• IUPAC传统名: {1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-ylidene}amino 2-chloroacetate
• 别名: O1-(2-chloroacetyl)-3-[3,5-di(trifluoromethyl)phenyl]prop-2-enehydroximamide

登记号

• MDL号: MFCD00119741
• PubChem SID: 162082233
• PubChem CID: 9582274

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8127441
• LogD (pH = 7.4): 3.8314795
• Log P: 3.831724
• 摩尔折射率: 74.678 cm^3
• 极化性: 26.708836 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: true