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

C9H7F3O4 — CID 16766595

IUPACethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate
SMILESCCOC(=O)c1cc(=O)cc(C(F)(F)F)o1
InChIInChI=1S/C9H7F3O4/c1-2-15-8(14)6-3-5(13)4-7(16-6)9(10,11)12/h3-4H,2H2,1H3
InChIKeyFYXIISBMNMHSFB-UHFFFAOYSA-N
MW236.14 g/mol
LogP1.84
Rot. Bonds2

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

ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate (PubChem CID 16766595) has the molecular formula C9H7F3O4 and a molecular weight of 236.14 g/mol. Its IUPAC name is ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate
PubChem CID16766595
Molecular FormulaC9H7F3O4
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Nameethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate
SMILESCCOC(=O)c1cc(=O)cc(C(F)(F)F)o1
InChIInChI=1S/C9H7F3O4/c1-2-15-8(14)6-3-5(13)4-7(16-6)9(10,11)12/h3-4H,2H2,1H3
InChIKeyFYXIISBMNMHSFB-UHFFFAOYSA-N
XLogP1.84
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Di-O-acetylkojic acid
CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173449
[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate
CID 44566756
Dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)non-2-enoate
CID 134931930
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)pent-2-enoate
CID 134932606
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)but-2-enoate
CID 134996384
Ethyl 4-oxo-4H-pyran-2-carboxylate
CID 12417446
ethyl 6-methyl-4-oxo-4H-pyran-2-carboxylate
CID 15578414
Ethyl 2-(acetyloxy)-4-oxopent-2-enoate
CID 71406766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate?
The IUPAC name of ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate (CID 16766595) is ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate is CCOC(=O)c1cc(=O)cc(C(F)(F)F)o1.
What is the InChIKey of ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate?
The InChIKey is FYXIISBMNMHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4/c1-2-15-8(14)6-3-5(13)4-7(16-6)9(10,11)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate?
ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate has a molecular weight of 236.14 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-6-(trifluoromethyl)pyran-2-carboxylate is sourced from PubChem (CID 16766595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).