ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate

C8H9F3O3 — CID 58964468

IUPACethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)C=CCO1
InChIInChI=1S/C8H9F3O3/c1-2-13-6(12)7(8(9,10)11)4-3-5-14-7/h3-4H,2,5H2,1H3
InChIKeyVFBFXXIYLXKTOF-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.44
Rot. Bonds2

About ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate

ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate (PubChem CID 58964468) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate
PubChem CID58964468
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Nameethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)C=CCO1
InChIInChI=1S/C8H9F3O3/c1-2-13-6(12)7(8(9,10)11)4-3-5-14-7/h3-4H,2,5H2,1H3
InChIKeyVFBFXXIYLXKTOF-UHFFFAOYSA-N
XLogP1.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate (CID 58964468) is ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate is CCOC(=O)C1(C(F)(F)F)C=CCO1.
What is the InChIKey of ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate?
The InChIKey is VFBFXXIYLXKTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-2-13-6(12)7(8(9,10)11)4-3-5-14-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate?
ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate has a molecular weight of 210.15 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)-2H-furan-5-carboxylate is sourced from PubChem (CID 58964468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).