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

C16H27F3O2 — CID 19026624

IUPAC2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C16H27F3O2/c1-2-12-5-7-14(8-6-12)15-20-10-13(11-21-15)4-3-9-16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyFKFSLRXPRFXETA-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.92
Rot. Bonds5

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

2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026624) has the molecular formula C16H27F3O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026624
Molecular FormulaC16H27F3O2
Molecular Weight308.38 g/mol
Exact Mass308.20
IUPAC Name2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C16H27F3O2/c1-2-12-5-7-14(8-6-12)15-20-10-13(11-21-15)4-3-9-16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyFKFSLRXPRFXETA-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026624) is 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is FKFSLRXPRFXETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O2/c1-2-12-5-7-14(8-6-12)15-20-10-13(11-21-15)4-3-9-16(17,18)19/h12-15H,2-11H2,1H3.
What are the key properties of 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 308.38 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).