4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid

C8H5F3O5 — CID 24962610

IUPAC4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(OCC(F)(F)F)co1
InChIInChI=1S/C8H5F3O5/c9-8(10,11)3-16-6-2-15-5(7(13)14)1-4(6)12/h1-2H,3H2,(H,13,14)
InChIKeyCWDFDRPBFZZUPQ-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.28
Rot. Bonds3

About 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid

4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid (PubChem CID 24962610) has the molecular formula C8H5F3O5 and a molecular weight of 238.12 g/mol. Its IUPAC name is 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid
PubChem CID24962610
Molecular FormulaC8H5F3O5
Molecular Weight238.12 g/mol
Exact Mass238.01
IUPAC Name4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(OCC(F)(F)F)co1
InChIInChI=1S/C8H5F3O5/c9-8(10,11)3-16-6-2-15-5(7(13)14)1-4(6)12/h1-2H,3H2,(H,13,14)
InChIKeyCWDFDRPBFZZUPQ-UHFFFAOYSA-N
XLogP1.28
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid?
The IUPAC name of 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid (CID 24962610) is 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid?
The canonical SMILES for 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid is O=C(O)c1cc(=O)c(OCC(F)(F)F)co1.
What is the InChIKey of 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid?
The InChIKey is CWDFDRPBFZZUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O5/c9-8(10,11)3-16-6-2-15-5(7(13)14)1-4(6)12/h1-2H,3H2,(H,13,14).
What are the key properties of 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid?
4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid has a molecular weight of 238.12 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid is sourced from PubChem (CID 24962610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).