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FOV

概要
表記:N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline
組成式:C13 H7 Cl F4 N2 O4 S
電荷:0
化学式量:398.717 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline
OpenEye OEToolkits2.0.6~{N}-(3-chloranyl-5-fluoranyl-phenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=N(c1c(ccc(c1)S(C(F)(F)F)(=O)=O)Nc2cc(Cl)cc(c2)F)=O
InChIInChI1.03InChI=1S/C13H7ClF4N2O4S/c14-7-3-8(15)5-9(4-7)19-11-2-1-10(6-12(11)20(21)22)25(23,24)13(16,17)18/h1-6,19H
InChIKeyInChI1.03QONODMQQXMILPX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cc(Cl)cc(Nc2ccc(cc2[N](=O)=O)[S](=O)(=O)C(F)(F)F)c1
SMILESCACTVS3.385Fc1cc(Cl)cc(Nc2ccc(cc2[N](=O)=O)[S](=O)(=O)C(F)(F)F)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(cc1S(=O)(=O)C(F)(F)F)N(=O)=O)Nc2cc(cc(c2)Cl)F
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1S(=O)(=O)C(F)(F)F)N(=O)=O)Nc2cc(cc(c2)Cl)F

223532

件を2024-08-07に公開中

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