6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane

C13H14F2O3 — CID 166630977

IUPAC6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(F)cc1F)C1COC(C)(C)OO1
InChIInChI=1S/C13H14F2O3/c1-8(10-5-4-9(14)6-11(10)15)12-7-16-13(2,3)18-17-12/h4-6,12H,1,7H2,2-3H3
InChIKeyOIEJKDROIPYGOQ-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.06
Rot. Bonds2

About 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane

6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane (PubChem CID 166630977) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
PubChem CID166630977
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(F)cc1F)C1COC(C)(C)OO1
InChIInChI=1S/C13H14F2O3/c1-8(10-5-4-9(14)6-11(10)15)12-7-16-13(2,3)18-17-12/h4-6,12H,1,7H2,2-3H3
InChIKeyOIEJKDROIPYGOQ-UHFFFAOYSA-N
XLogP3.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-(phenylmethyl)-1,3-dioxolane
CID 50936913
3-[1-(3,4-Difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166626233
8-[1-(3,4-Difluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 166626401
8-[1-(2,4-Difluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 166626629
6,7,10-Trioxaspiro[4.5]decane, 8-(1-phenylethenyl)-
CID 10243646
3-[1-(4-Fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 14784680
8-[1-(4-Fluorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 44299855
1,3-Dioxane, 4-methyl-2-(phenylmethyl)-
CID 95634
6-[1-(3,4-Difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
CID 166630167
3-[1-(2,4-Difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166636422
8-[1-(4-Methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 44299802
3-(1-Phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
CID 14784677

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The IUPAC name of 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane (CID 166630977) is 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane.
What is the SMILES notation for 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The canonical SMILES for 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane is C=C(c1ccc(F)cc1F)C1COC(C)(C)OO1.
What is the InChIKey of 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The InChIKey is OIEJKDROIPYGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-8(10-5-4-9(14)6-11(10)15)12-7-16-13(2,3)18-17-12/h4-6,12H,1,7H2,2-3H3.
What are the key properties of 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane has a molecular weight of 256.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4-difluorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane is sourced from PubChem (CID 166630977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).