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

C23H38F2O2 — CID 20599460

IUPAC2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(CCC2CCC(C3COC(C=C(F)F)OC3)CC2)CC1
InChIInChI=1S/C23H38F2O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-20(13-11-19)21-15-26-23(27-16-21)14-22(24)25/h14,17-21,23H,2-13,15-16H2,1H3
InChIKeyZLRFWROPMBCVNY-UHFFFAOYSA-N
MW384.55 g/mol
LogP6.95
Rot. Bonds7

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

2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599460) has the molecular formula C23H38F2O2 and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane
PubChem CID20599460
Molecular FormulaC23H38F2O2
Molecular Weight384.55 g/mol
Exact Mass384.28
IUPAC Name2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(CCC2CCC(C3COC(C=C(F)F)OC3)CC2)CC1
InChIInChI=1S/C23H38F2O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-20(13-11-19)21-15-26-23(27-16-21)14-22(24)25/h14,17-21,23H,2-13,15-16H2,1H3
InChIKeyZLRFWROPMBCVNY-UHFFFAOYSA-N
XLogP6.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 56.95
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-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane (CID 20599460) is 2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane is CCCC1CCC(CCC2CCC(C3COC(C=C(F)F)OC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane?
The InChIKey is ZLRFWROPMBCVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O2/c1-2-3-17-4-6-18(7-5-17)8-9-19-10-12-20(13-11-19)21-15-26-23(27-16-21)14-22(24)25/h14,17-21,23H,2-13,15-16H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane has a molecular weight of 384.55 g/mol, XLogP of 6.95, 7 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-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).