3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane

C13H13F3O3 — CID 10683697

IUPAC3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane
SMILESC=C(C)C1(C)OOC(c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C13H13F3O3/c1-9(2)11(3)17-12(19-18-11,13(14,15)16)10-7-5-4-6-8-10/h4-8H,1H2,2-3H3
InChIKeyKSOBIMKZJMCCKP-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.67
Rot. Bonds2

About 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane

3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane (PubChem CID 10683697) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane.

Molecular Properties

Compound Name3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane
PubChem CID10683697
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane
SMILESC=C(C)C1(C)OOC(c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C13H13F3O3/c1-9(2)11(3)17-12(19-18-11,13(14,15)16)10-7-5-4-6-8-10/h4-8H,1H2,2-3H3
InChIKeyKSOBIMKZJMCCKP-UHFFFAOYSA-N
XLogP3.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane?
The IUPAC name of 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane (CID 10683697) is 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane.
What is the SMILES notation for 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane?
The canonical SMILES for 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane is C=C(C)C1(C)OOC(c2ccccc2)(C(F)(F)F)O1.
What is the InChIKey of 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane?
The InChIKey is KSOBIMKZJMCCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-9(2)11(3)17-12(19-18-11,13(14,15)16)10-7-5-4-6-8-10/h4-8H,1H2,2-3H3.
What are the key properties of 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane?
3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane has a molecular weight of 274.24 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane is sourced from PubChem (CID 10683697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).