4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane

C8H13F3O2 — CID 171762037

IUPAC4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane
SMILESCC1OC(C(F)(F)F)OC(C)C1C
InChIInChI=1S/C8H13F3O2/c1-4-5(2)12-7(8(9,10)11)13-6(4)3/h4-7H,1-3H3
InChIKeySYJAZHSHXUCIPM-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.33
Rot. Bonds

About 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane

4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane (PubChem CID 171762037) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane.

Molecular Properties

Compound Name4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane
PubChem CID171762037
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane
SMILESCC1OC(C(F)(F)F)OC(C)C1C
InChIInChI=1S/C8H13F3O2/c1-4-5(2)12-7(8(9,10)11)13-6(4)3/h4-7H,1-3H3
InChIKeySYJAZHSHXUCIPM-UHFFFAOYSA-N
XLogP2.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane?
The IUPAC name of 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane (CID 171762037) is 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane.
What is the SMILES notation for 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane?
The canonical SMILES for 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane is CC1OC(C(F)(F)F)OC(C)C1C.
What is the InChIKey of 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane?
The InChIKey is SYJAZHSHXUCIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-4-5(2)12-7(8(9,10)11)13-6(4)3/h4-7H,1-3H3.
What are the key properties of 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane?
4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane has a molecular weight of 198.18 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-(trifluoromethyl)-1,3-dioxane is sourced from PubChem (CID 171762037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).