1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid

C13H8F5NO2 — CID 115564829

IUPAC1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO2/c1-2-19-5(3-4-6(19)13(20)21)7-8(14)10(16)12(18)11(17)9(7)15/h3-4H,2H2,1H3,(H,20,21)
InChIKeyZRRGPOLUXATSAE-UHFFFAOYSA-N
MW305.20 g/mol
LogP3.57
Rot. Bonds3

About 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid

1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid (PubChem CID 115564829) has the molecular formula C13H8F5NO2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid
PubChem CID115564829
Molecular FormulaC13H8F5NO2
Molecular Weight305.20 g/mol
Exact Mass305.05
IUPAC Name1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO2/c1-2-19-5(3-4-6(19)13(20)21)7-8(14)10(16)12(18)11(17)9(7)15/h3-4H,2H2,1H3,(H,20,21)
InChIKeyZRRGPOLUXATSAE-UHFFFAOYSA-N
XLogP3.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid (CID 115564829) is 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid is CCn1c(C(=O)O)ccc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid?
The InChIKey is ZRRGPOLUXATSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO2/c1-2-19-5(3-4-6(19)13(20)21)7-8(14)10(16)12(18)11(17)9(7)15/h3-4H,2H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid?
1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid has a molecular weight of 305.20 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 115564829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).