6H1

6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol

Created:2016-04-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count34
Aromatic Bond Count12
2D diagram of 6H1

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Chemical Component Summary

Name6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
Systematic Name (OpenEye OEToolkits)6-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol
FormulaC15 H11 F3 O3
Molecular Weight296.241
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O
SMILESCACTVS3.385Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.4c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F
Canonical SMILESCACTVS3.385 Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.4 c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F
InChIInChI1.03 InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2
InChIKeyInChI1.03 CZTARKWMYGFNTE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 118988443