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

C23H39F3O2 — CID 19026739

IUPAC2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C23H39F3O2/c1-2-4-17-6-8-19(9-7-17)20-10-12-21(13-11-20)22-27-15-18(16-28-22)5-3-14-23(24,25)26/h17-22H,2-16H2,1H3
InChIKeyLCYKZBSYSBHCFN-UHFFFAOYSA-N
MW404.56 g/mol
LogP7.12
Rot. Bonds7

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

2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026739) has the molecular formula C23H39F3O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026739
Molecular FormulaC23H39F3O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C23H39F3O2/c1-2-4-17-6-8-19(9-7-17)20-10-12-21(13-11-20)22-27-15-18(16-28-22)5-3-14-23(24,25)26/h17-22H,2-16H2,1H3
InChIKeyLCYKZBSYSBHCFN-UHFFFAOYSA-N
XLogP7.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026739) is 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is LCYKZBSYSBHCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3O2/c1-2-4-17-6-8-19(9-7-17)20-10-12-21(13-11-20)22-27-15-18(16-28-22)5-3-14-23(24,25)26/h17-22H,2-16H2,1H3.
What are the key properties of 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 404.56 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).