4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane

C8H13F3O2 — CID 22897557

IUPAC4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane
SMILESCCC1(F)OC(C)(C)OCC1(F)F
InChIInChI=1S/C8H13F3O2/c1-4-8(11)7(9,10)5-12-6(2,3)13-8/h4-5H2,1-3H3
InChIKeyIBFJCYSKUUHCPW-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.48
Rot. Bonds1

About 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane

4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane (PubChem CID 22897557) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane
PubChem CID22897557
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane
SMILESCCC1(F)OC(C)(C)OCC1(F)F
InChIInChI=1S/C8H13F3O2/c1-4-8(11)7(9,10)5-12-6(2,3)13-8/h4-5H2,1-3H3
InChIKeyIBFJCYSKUUHCPW-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane?
The IUPAC name of 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane (CID 22897557) is 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane is CCC1(F)OC(C)(C)OCC1(F)F.
What is the InChIKey of 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane?
The InChIKey is IBFJCYSKUUHCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-4-8(11)7(9,10)5-12-6(2,3)13-8/h4-5H2,1-3H3.
What are the key properties of 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane?
4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane has a molecular weight of 198.18 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,5,5-trifluoro-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 22897557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).