3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane

C16H18F2O3 — CID 166636422

IUPAC3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(F)cc1F)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H18F2O3/c1-11(13-6-5-12(17)9-14(13)18)15-10-19-16(21-20-15)7-3-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2
InChIKeyPGWIYEKHBSBRFK-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.99
Rot. Bonds2

About 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane

3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 166636422) has the molecular formula C16H18F2O3 and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID166636422
Molecular FormulaC16H18F2O3
Molecular Weight296.31 g/mol
Exact Mass296.12
IUPAC Name3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(F)cc1F)C1COC2(CCCCC2)OO1
InChIInChI=1S/C16H18F2O3/c1-11(13-6-5-12(17)9-14(13)18)15-10-19-16(21-20-15)7-3-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2
InChIKeyPGWIYEKHBSBRFK-UHFFFAOYSA-N
XLogP3.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 166636422) is 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(F)cc1F)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is PGWIYEKHBSBRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O3/c1-11(13-6-5-12(17)9-14(13)18)15-10-19-16(21-20-15)7-3-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2.
What are the key properties of 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 296.31 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 166636422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).