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

C23H39F3O3 — CID 19026669

IUPAC2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C23H39F3O3/c1-2-14-27-21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-28-15-17(16-29-22)4-3-13-23(24,25)26/h17-22H,2-16H2,1H3
InChIKeyGCBJOPIQMWOLAM-UHFFFAOYSA-N
MW420.56 g/mol
LogP6.50
Rot. Bonds8

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

2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026669) has the molecular formula C23H39F3O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026669
Molecular FormulaC23H39F3O3
Molecular Weight420.56 g/mol
Exact Mass420.29
IUPAC Name2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C23H39F3O3/c1-2-14-27-21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-28-15-17(16-29-22)4-3-13-23(24,25)26/h17-22H,2-16H2,1H3
InChIKeyGCBJOPIQMWOLAM-UHFFFAOYSA-N
XLogP6.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026669) is 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is GCBJOPIQMWOLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3O3/c1-2-14-27-21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-28-15-17(16-29-22)4-3-13-23(24,25)26/h17-22H,2-16H2,1H3.
What are the key properties of 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 420.56 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).