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1OQ

Summary
Name:(2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile
Formula:C14 H8 F4 N2
Formal charge:0
Formula weight:280.22 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile
OpenEye OEToolkits1.7.6(2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1nc(ccc1)C(C#N)c2ccc(F)cc2
InChIInChI1.03InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H/t11-/m0/s1
InChIKeyInChI1.03DXQNDKQUHKVTTC-NSHDSACASA-N
SMILES_CANONICALCACTVS3.370Fc1ccc(cc1)[C@H](C#N)c2cccc(n2)C(F)(F)F
SMILESCACTVS3.370Fc1ccc(cc1)[CH](C#N)c2cccc(n2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(nc(c1)C(F)(F)F)[C@@H](C#N)c2ccc(cc2)F
SMILESOpenEye OEToolkits1.7.6c1cc(nc(c1)C(F)(F)F)C(C#N)c2ccc(cc2)F

223532

數據於2024-08-07公開中

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