5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one

C9H11F3O3 — CID 11790830

IUPAC5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one
SMILESCCC1=C(C(F)(F)F)OC(C)(C)OC1=O
InChIInChI=1S/C9H11F3O3/c1-4-5-6(9(10,11)12)14-8(2,3)15-7(5)13/h4H2,1-3H3
InChIKeyFQZPSZXVJFNTQD-UHFFFAOYSA-N
MW224.18 g/mol
LogP2.52
Rot. Bonds1

About 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one

5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one (PubChem CID 11790830) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one
PubChem CID11790830
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one
SMILESCCC1=C(C(F)(F)F)OC(C)(C)OC1=O
InChIInChI=1S/C9H11F3O3/c1-4-5-6(9(10,11)12)14-8(2,3)15-7(5)13/h4H2,1-3H3
InChIKeyFQZPSZXVJFNTQD-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one?
The IUPAC name of 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one (CID 11790830) is 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one.
What is the SMILES notation for 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one?
The canonical SMILES for 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one is CCC1=C(C(F)(F)F)OC(C)(C)OC1=O.
What is the InChIKey of 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one?
The InChIKey is FQZPSZXVJFNTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-4-5-6(9(10,11)12)14-8(2,3)15-7(5)13/h4H2,1-3H3.
What are the key properties of 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one?
5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one has a molecular weight of 224.18 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,2-dimethyl-6-(trifluoromethyl)-1,3-dioxin-4-one is sourced from PubChem (CID 11790830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).