ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate

C8H8F3NO2 — CID 158846948

IUPACethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CCN=C1C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-4-12-6(5)8(9,10)11/h3H,2,4H2,1H3
InChIKeyJRYMBVXZTKKNHH-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.49
Rot. Bonds2

About ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate

ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate (PubChem CID 158846948) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
PubChem CID158846948
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Nameethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CCN=C1C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-4-12-6(5)8(9,10)11/h3H,2,4H2,1H3
InChIKeyJRYMBVXZTKKNHH-UHFFFAOYSA-N
XLogP1.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate (CID 158846948) is ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate is CCOC(=O)C1=CCN=C1C(F)(F)F.
What is the InChIKey of ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The InChIKey is JRYMBVXZTKKNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-4-12-6(5)8(9,10)11/h3H,2,4H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate has a molecular weight of 207.15 g/mol, XLogP of 1.49, 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-pyrrole-4-carboxylate is sourced from PubChem (CID 158846948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).