2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane

C21H34F2O2 — CID 20599474

IUPAC2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3COC(C=C(F)F)OC3)CC2)CC1
InChIInChI=1S/C21H34F2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-13-24-21(25-14-19)12-20(22)23/h12,15-19,21H,2-11,13-14H2,1H3
InChIKeyUQXJGBNUJBRXOT-UHFFFAOYSA-N
MW356.50 g/mol
LogP6.17
Rot. Bonds5

About 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane

2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane (PubChem CID 20599474) has the molecular formula C21H34F2O2 and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
PubChem CID20599474
Molecular FormulaC21H34F2O2
Molecular Weight356.50 g/mol
Exact Mass356.25
IUPAC Name2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3COC(C=C(F)F)OC3)CC2)CC1
InChIInChI=1S/C21H34F2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-13-24-21(25-14-19)12-20(22)23/h12,15-19,21H,2-11,13-14H2,1H3
InChIKeyUQXJGBNUJBRXOT-UHFFFAOYSA-N
XLogP6.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane (CID 20599474) is 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane is CCCC1CCC(C2CCC(C3COC(C=C(F)F)OC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane?
The InChIKey is UQXJGBNUJBRXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-13-24-21(25-14-19)12-20(22)23/h12,15-19,21H,2-11,13-14H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane has a molecular weight of 356.50 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).