2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane

C26H42F2O2 — CID 20599506

IUPAC2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESFC(F)=CC1CCC(C2CCC(C3CCC(CCC4OCCCO4)CC3)CC2)CC1
InChIInChI=1S/C26H42F2O2/c27-25(28)18-20-4-9-22(10-5-20)24-13-11-23(12-14-24)21-7-2-19(3-8-21)6-15-26-29-16-1-17-30-26/h18-24,26H,1-17H2
InChIKeyIQYNGKRQVOZCBY-UHFFFAOYSA-N
MW424.62 g/mol
LogP7.73
Rot. Bonds6

About 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane

2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane (PubChem CID 20599506) has the molecular formula C26H42F2O2 and a molecular weight of 424.62 g/mol. Its IUPAC name is 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
PubChem CID20599506
Molecular FormulaC26H42F2O2
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESFC(F)=CC1CCC(C2CCC(C3CCC(CCC4OCCCO4)CC3)CC2)CC1
InChIInChI=1S/C26H42F2O2/c27-25(28)18-20-4-9-22(10-5-20)24-13-11-23(12-14-24)21-7-2-19(3-8-21)6-15-26-29-16-1-17-30-26/h18-24,26H,1-17H2
InChIKeyIQYNGKRQVOZCBY-UHFFFAOYSA-N
XLogP7.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane (CID 20599506) is 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane is FC(F)=CC1CCC(C2CCC(C3CCC(CCC4OCCCO4)CC3)CC2)CC1.
What is the InChIKey of 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane?
The InChIKey is IQYNGKRQVOZCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F2O2/c27-25(28)18-20-4-9-22(10-5-20)24-13-11-23(12-14-24)21-7-2-19(3-8-21)6-15-26-29-16-1-17-30-26/h18-24,26H,1-17H2.
What are the key properties of 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane?
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane has a molecular weight of 424.62 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 20599506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).