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

C17H29F3O2 — CID 19026617

IUPAC2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C17H29F3O2/c1-2-4-13-6-8-15(9-7-13)16-21-11-14(12-22-16)5-3-10-17(18,19)20/h13-16H,2-12H2,1H3
InChIKeyOSMIMYQGQYQIMD-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.31
Rot. Bonds6

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

2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026617) has the molecular formula C17H29F3O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026617
Molecular FormulaC17H29F3O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C17H29F3O2/c1-2-4-13-6-8-15(9-7-13)16-21-11-14(12-22-16)5-3-10-17(18,19)20/h13-16H,2-12H2,1H3
InChIKeyOSMIMYQGQYQIMD-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026617) is 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1.
What is the InChIKey of 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is OSMIMYQGQYQIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O2/c1-2-4-13-6-8-15(9-7-13)16-21-11-14(12-22-16)5-3-10-17(18,19)20/h13-16H,2-12H2,1H3.
What are the key properties of 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 322.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).