methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate

C8H5F3O4 — CID 13492742

IUPACmethyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)oc(=O)c1
InChIInChI=1S/C8H5F3O4/c1-14-7(13)4-2-5(8(9,10)11)15-6(12)3-4/h2-3H,1H3
InChIKeyADUKTRKDRHHBDB-UHFFFAOYSA-N
MW222.12 g/mol
LogP1.45
Rot. Bonds1

About methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate

methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate (PubChem CID 13492742) has the molecular formula C8H5F3O4 and a molecular weight of 222.12 g/mol. Its IUPAC name is methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate
PubChem CID13492742
Molecular FormulaC8H5F3O4
Molecular Weight222.12 g/mol
Exact Mass222.01
IUPAC Namemethyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)oc(=O)c1
InChIInChI=1S/C8H5F3O4/c1-14-7(13)4-2-5(8(9,10)11)15-6(12)3-4/h2-3H,1H3
InChIKeyADUKTRKDRHHBDB-UHFFFAOYSA-N
XLogP1.45
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate?
The IUPAC name of methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate (CID 13492742) is methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate?
The canonical SMILES for methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate is COC(=O)c1cc(C(F)(F)F)oc(=O)c1.
What is the InChIKey of methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate?
The InChIKey is ADUKTRKDRHHBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4/c1-14-7(13)4-2-5(8(9,10)11)15-6(12)3-4/h2-3H,1H3.
What are the key properties of methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate?
methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate has a molecular weight of 222.12 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-6-(trifluoromethyl)pyran-4-carboxylate is sourced from PubChem (CID 13492742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).