ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate

C9H9F3O4 — CID 175602834

IUPACethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate
SMILESCCOC(=O)C1=CC(=O)C(C)(C(F)(F)F)O1
InChIInChI=1S/C9H9F3O4/c1-3-15-7(14)5-4-6(13)8(2,16-5)9(10,11)12/h4H,3H2,1-2H3
InChIKeyBKMHFGWHLYPUGH-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.35
Rot. Bonds2

About ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate

ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate (PubChem CID 175602834) has the molecular formula C9H9F3O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate
PubChem CID175602834
Molecular FormulaC9H9F3O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Nameethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate
SMILESCCOC(=O)C1=CC(=O)C(C)(C(F)(F)F)O1
InChIInChI=1S/C9H9F3O4/c1-3-15-7(14)5-4-6(13)8(2,16-5)9(10,11)12/h4H,3H2,1-2H3
InChIKeyBKMHFGWHLYPUGH-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate (CID 175602834) is ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate is CCOC(=O)C1=CC(=O)C(C)(C(F)(F)F)O1.
What is the InChIKey of ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate?
The InChIKey is BKMHFGWHLYPUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4/c1-3-15-7(14)5-4-6(13)8(2,16-5)9(10,11)12/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate?
ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate has a molecular weight of 238.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-5-(trifluoromethyl)furan-2-carboxylate is sourced from PubChem (CID 175602834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).