[2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

C13H10F2N2O3 — CID 8544417

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)Nc1c(F)cccc1F
InChIInChI=1S/C13H10F2N2O3/c14-8-3-1-4-9(15)12(8)17-11(18)7-20-13(19)10-5-2-6-16-10/h1-6,16H,7H2,(H,17,18)
InChIKeyITAHZQJOUTVTSF-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.09
Rot. Bonds4

About [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8544417) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8544417
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)Nc1c(F)cccc1F
InChIInChI=1S/C13H10F2N2O3/c14-8-3-1-4-9(15)12(8)17-11(18)7-20-13(19)10-5-2-6-16-10/h1-6,16H,7H2,(H,17,18)
InChIKeyITAHZQJOUTVTSF-UHFFFAOYSA-N
XLogP2.09
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8544417) is [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is O=C(COC(=O)c1ccc[nH]1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is ITAHZQJOUTVTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-8-3-1-4-9(15)12(8)17-11(18)7-20-13(19)10-5-2-6-16-10/h1-6,16H,7H2,(H,17,18).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 280.23 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8544417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).