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

C14H17FO4 — CID 166634377

IUPAC6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(OC)c(F)c1)C1COC(C)(C)OO1
InChIInChI=1S/C14H17FO4/c1-9(13-8-17-14(2,3)19-18-13)10-5-6-12(16-4)11(15)7-10/h5-7,13H,1,8H2,2-4H3
InChIKeyPPFMBCVLEMRQAD-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.93
Rot. Bonds3

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

6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane (PubChem CID 166634377) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
PubChem CID166634377
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
SMILESC=C(c1ccc(OC)c(F)c1)C1COC(C)(C)OO1
InChIInChI=1S/C14H17FO4/c1-9(13-8-17-14(2,3)19-18-13)10-5-6-12(16-4)11(15)7-10/h5-7,13H,1,8H2,2-4H3
InChIKeyPPFMBCVLEMRQAD-UHFFFAOYSA-N
XLogP2.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The IUPAC name of 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane (CID 166634377) is 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane.
What is the SMILES notation for 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The canonical SMILES for 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane is C=C(c1ccc(OC)c(F)c1)C1COC(C)(C)OO1.
What is the InChIKey of 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
The InChIKey is PPFMBCVLEMRQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-9(13-8-17-14(2,3)19-18-13)10-5-6-12(16-4)11(15)7-10/h5-7,13H,1,8H2,2-4H3.
What are the key properties of 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane?
6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane has a molecular weight of 268.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane is sourced from PubChem (CID 166634377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).