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

C27H44F2O2 — CID 20599469

IUPAC2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3CCC(C4COC(C=C(F)F)OC4)CC3)CC2)CC1
InChIInChI=1S/C27H44F2O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-17-30-27(31-18-25)16-26(28)29/h16,19-25,27H,2-15,17-18H2,1H3
InChIKeyKXWHYBQLOHJIIK-UHFFFAOYSA-N
MW438.64 g/mol
LogP7.98
Rot. Bonds6

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

2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599469) has the molecular formula C27H44F2O2 and a molecular weight of 438.64 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID20599469
Molecular FormulaC27H44F2O2
Molecular Weight438.64 g/mol
Exact Mass438.33
IUPAC Name2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3CCC(C4COC(C=C(F)F)OC4)CC3)CC2)CC1
InChIInChI=1S/C27H44F2O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-17-30-27(31-18-25)16-26(28)29/h16,19-25,27H,2-15,17-18H2,1H3
InChIKeyKXWHYBQLOHJIIK-UHFFFAOYSA-N
XLogP7.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

CID 20599449
CID 20599449
CID 20599450
CID 20599450
CID 20599451
CID 20599451
CID 20599453
CID 20599453
CID 20599455
CID 20599455
CID 20599456
CID 20599456
CID 20599460
CID 20599460
CID 20599462
CID 20599462
CID 20599465
CID 20599465
CID 20599468
CID 20599468
CID 20599470
CID 20599470
CID 20599474
CID 20599474

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20599469) is 2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane is CCCC1CCC(C2CCC(C3CCC(C4COC(C=C(F)F)OC4)CC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is KXWHYBQLOHJIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F2O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-17-30-27(31-18-25)16-26(28)29/h16,19-25,27H,2-15,17-18H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 438.64 g/mol, XLogP of 7.98, 6 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-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).