1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid

C13H9F4NO2 — CID 107645794

IUPAC1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H9F4NO2/c1-2-18-8(3-4-9(18)13(19)20)10-11(16)6(14)5-7(15)12(10)17/h3-5H,2H2,1H3,(H,19,20)
InChIKeyWGOAPBBOCCMYIA-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.43
Rot. Bonds3

About 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid

1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid (PubChem CID 107645794) has the molecular formula C13H9F4NO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid
PubChem CID107645794
Molecular FormulaC13H9F4NO2
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Name1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H9F4NO2/c1-2-18-8(3-4-9(18)13(19)20)10-11(16)6(14)5-7(15)12(10)17/h3-5H,2H2,1H3,(H,19,20)
InChIKeyWGOAPBBOCCMYIA-UHFFFAOYSA-N
XLogP3.43
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid
CID 115564829
1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
CID 62812751
5-(4-chloro-2-fluorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 43671806
1-ethyl-5-(4-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
CID 43671786
5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 81275513
5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid
CID 64855538
5-benzyl-1-ethylpyrrole-2-carboxylic acid
CID 100793237
5-(4-bromo-3-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 107615544
1,5-diethylpyrrole-2-carboxylic acid
CID 100792524
5-(5-chlorothiophen-2-yl)-1-ethylpyrrole-2-carboxylic acid
CID 82088851
5-(4-ethoxyphenyl)-1-ethylpyrrole-2-carboxylic acid
CID 82089839
1-ethyl-5-(2-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82085731

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid (CID 107645794) is 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid is CCn1c(C(=O)O)ccc1-c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid?
The InChIKey is WGOAPBBOCCMYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2/c1-2-18-8(3-4-9(18)13(19)20)10-11(16)6(14)5-7(15)12(10)17/h3-5H,2H2,1H3,(H,19,20).
What are the key properties of 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid?
1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid has a molecular weight of 287.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 107645794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).