6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

C20H22F2O3 — CID 166628197

IUPAC6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(F)c(F)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H22F2O3/c1-11(14-2-3-17(21)18(22)9-14)19-10-23-20(25-24-19)15-5-12-4-13(7-15)8-16(20)6-12/h2-3,9,12-13,15-16,19H,1,4-8,10H2
InChIKeyBGSSSDJUSQYACL-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.48
Rot. Bonds2

About 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 166628197) has the molecular formula C20H22F2O3 and a molecular weight of 348.39 g/mol. Its IUPAC name is 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID166628197
Molecular FormulaC20H22F2O3
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Name6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(F)c(F)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H22F2O3/c1-11(14-2-3-17(21)18(22)9-14)19-10-23-20(25-24-19)15-5-12-4-13(7-15)8-16(20)6-12/h2-3,9,12-13,15-16,19H,1,4-8,10H2
InChIKeyBGSSSDJUSQYACL-UHFFFAOYSA-N
XLogP4.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.48
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 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 166628197) is 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(F)c(F)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is BGSSSDJUSQYACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O3/c1-11(14-2-3-17(21)18(22)9-14)19-10-23-20(25-24-19)15-5-12-4-13(7-15)8-16(20)6-12/h2-3,9,12-13,15-16,19H,1,4-8,10H2.
What are the key properties of 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 348.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,4-difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 166628197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).