1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid

C13H9F3N2O3 — CID 79324400

IUPAC1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C13H9F3N2O3/c14-7-4-9(16)10(5-8(7)15)17-12(19)6-18-3-1-2-11(18)13(20)21/h1-5H,6H2,(H,17,19)(H,20,21)
InChIKeyWXYCZFCXXJEQEQ-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid

1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid (PubChem CID 79324400) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid
PubChem CID79324400
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C13H9F3N2O3/c14-7-4-9(16)10(5-8(7)15)17-12(19)6-18-3-1-2-11(18)13(20)21/h1-5H,6H2,(H,17,19)(H,20,21)
InChIKeyWXYCZFCXXJEQEQ-UHFFFAOYSA-N
XLogP2.24
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-fluoro-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107595265
1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107605953
1-[2-(3,5-dichloroanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325609
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
1-[2-(3-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325105
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325322
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325428
1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 83170239
1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323747
N-(2,5-difluorophenyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821982
1-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]pyrrole-2-carboxylic acid
CID 114159501
1-[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107602542

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid (CID 79324400) is 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is WXYCZFCXXJEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c14-7-4-9(16)10(5-8(7)15)17-12(19)6-18-3-1-2-11(18)13(20)21/h1-5H,6H2,(H,17,19)(H,20,21).
What are the key properties of 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid?
1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,4,5-trifluoroanilino)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).