2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane

C26H32F6O4 — CID 122578072

IUPAC2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(C2=CCC(C3CCC(C(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C26H32F6O4/c1-2-16-14-33-24(34-15-16)19-5-3-17(4-6-19)18-7-9-20(10-8-18)25(28,29)35-21-11-12-23(22(27)13-21)36-26(30,31)32/h5,11-13,16-18,20,24H,2-4,6-10,14-15H2,1H3
InChIKeySOBRORGUFKLXOY-UHFFFAOYSA-N
MW522.53 g/mol
LogP7.63
Rot. Bonds7

About 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane

2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane (PubChem CID 122578072) has the molecular formula C26H32F6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane
PubChem CID122578072
Molecular FormulaC26H32F6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Name2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(C2=CCC(C3CCC(C(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C26H32F6O4/c1-2-16-14-33-24(34-15-16)19-5-3-17(4-6-19)18-7-9-20(10-8-18)25(28,29)35-21-11-12-23(22(27)13-21)36-26(30,31)32/h5,11-13,16-18,20,24H,2-4,6-10,14-15H2,1H3
InChIKeySOBRORGUFKLXOY-UHFFFAOYSA-N
XLogP7.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122578041
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497
5-cyclopentyl-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]-1,3-dioxane;5-cyclopentyl-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]oxane;5-cyclopentyl-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-1,3-dioxane;5-cyclopentyl-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]oxane;5-cyclopentyl-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]-1,3-dioxane;5-cyclopentyl-2-[4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]oxane
CID 159454784
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938
2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 122577143
4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene
CID 122578196
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene
CID 134222763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane (CID 122578072) is 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane is CCC1COC(C2=CCC(C3CCC(C(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane?
The InChIKey is SOBRORGUFKLXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F6O4/c1-2-16-14-33-24(34-15-16)19-5-3-17(4-6-19)18-7-9-20(10-8-18)25(28,29)35-21-11-12-23(22(27)13-21)36-26(30,31)32/h5,11-13,16-18,20,24H,2-4,6-10,14-15H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane?
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane has a molecular weight of 522.53 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane is sourced from PubChem (CID 122578072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).