ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate

C13H13F2NO2 — CID 71205561

IUPACethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)c(F)c2)CCC=N1
InChIInChI=1S/C13H13F2NO2/c1-2-18-12(17)13(6-3-7-16-13)9-4-5-10(14)11(15)8-9/h4-5,7-8H,2-3,6H2,1H3
InChIKeyLOFOSNRWZYATCK-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.59
Rot. Bonds3

About ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate

ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate (PubChem CID 71205561) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate
PubChem CID71205561
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)C1(c2ccc(F)c(F)c2)CCC=N1
InChIInChI=1S/C13H13F2NO2/c1-2-18-12(17)13(6-3-7-16-13)9-4-5-10(14)11(15)8-9/h4-5,7-8H,2-3,6H2,1H3
InChIKeyLOFOSNRWZYATCK-UHFFFAOYSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate (CID 71205561) is ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate is CCOC(=O)C1(c2ccc(F)c(F)c2)CCC=N1.
What is the InChIKey of ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is LOFOSNRWZYATCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-2-18-12(17)13(6-3-7-16-13)9-4-5-10(14)11(15)8-9/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate?
ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-difluorophenyl)-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 71205561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).