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

C18H31F3O2 — CID 19026724

IUPAC2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C18H31F3O2/c1-2-3-5-14-7-9-16(10-8-14)17-22-12-15(13-23-17)6-4-11-18(19,20)21/h14-17H,2-13H2,1H3
InChIKeyCGCGWFKQZPIBKC-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.70
Rot. Bonds7

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

2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026724) has the molecular formula C18H31F3O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026724
Molecular FormulaC18H31F3O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C18H31F3O2/c1-2-3-5-14-7-9-16(10-8-14)17-22-12-15(13-23-17)6-4-11-18(19,20)21/h14-17H,2-13H2,1H3
InChIKeyCGCGWFKQZPIBKC-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026724) is 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is CGCGWFKQZPIBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O2/c1-2-3-5-14-7-9-16(10-8-14)17-22-12-15(13-23-17)6-4-11-18(19,20)21/h14-17H,2-13H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 336.44 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).