3-[4-Chloro-3-(2-(2,2,2-trifluoroethoxycarbonyl)-ethenyl)-phenyl]-2,4-dioxo-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine (HCID 86583794)

基本情報

標準SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C=CC(=O)OCC(F)(F)F)c2)c1=O
InChIKey: BYBYFHOGCOQPFQ-UHFFFAOYSA-N
分子式: C17H11ClF6N2O4
平均分子量: 456.7 g/mol

名称と識別子

優先名称: 3-[4-Chloro-3-(2-(2,2,2-trifluoroethoxycarbonyl)-ethenyl)-phenyl]-2,4-dioxo-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine
IUPAC: 2,2,2-trifluoroethyl 3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate

名称と別名

3-[4-Chloro-3-(2-(2,2,2-trifluoroethoxycarbonyl)-ethenyl)-phenyl]-2,4-dioxo-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidineSCHEMBL79279443-[4-Chloro-3-(2-(2, 2, 2-trifluoroethoxycarbonyl)-ethenyl)-phenyl]-2,4-dioxo-1-methyl-6-trifluoromethyl-1, 2, 3, 4-tetrahydropyrimidine

データベース識別子

PubChem CID: 86583794

物性

構造計算による物性

XLogP: 3.9
極性表面積: 66.9 Å²
水素結合供与体数: 0
水素結合受容体数: 10
回転可能結合数: 5
重原子数: 30
形式電荷: 0
複雑度: 764

化合物ノート

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