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5JX

Summary
Name:4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol
Formula:C20 H21 F O2
Formal charge:0
Formula weight:312.378 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol
OpenEye OEToolkits1.9.24-[[4-(fluoranylmethyl)cyclohexylidene]-(4-hydroxyphenyl)methyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc3ccc(/C(c1ccc(cc1)O)=C2/CCC(CC2)CF)cc3
InChIInChI1.03InChI=1S/C20H21FO2/c21-13-14-1-3-15(4-2-14)20(16-5-9-18(22)10-6-16)17-7-11-19(23)12-8-17/h5-12,14,22-23H,1-4,13H2
InChIKeyInChI1.03RNELYPCZWXQACW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3
SMILESCACTVS3.385Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(ccc1C(=C2CCC(CC2)CF)c3ccc(cc3)O)O
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1C(=C2CCC(CC2)CF)c3ccc(cc3)O)O

222926

PDB entries from 2024-07-24

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