1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid

C9H9F3N2O3 — CID 79103517

IUPAC1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)5-13-7(15)4-14-2-1-6(3-14)8(16)17/h1-3H,4-5H2,(H,13,15)(H,16,17)
InChIKeyCHCUESSWKYQSIL-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.86
Rot. Bonds4

About 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid

1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid (PubChem CID 79103517) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid
PubChem CID79103517
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)c1)NCC(F)(F)F
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)5-13-7(15)4-14-2-1-6(3-14)8(16)17/h1-3H,4-5H2,(H,13,15)(H,16,17)
InChIKeyCHCUESSWKYQSIL-UHFFFAOYSA-N
XLogP0.86
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid (CID 79103517) is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid is O=C(Cn1ccc(C(=O)O)c1)NCC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid?
The InChIKey is CHCUESSWKYQSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)5-13-7(15)4-14-2-1-6(3-14)8(16)17/h1-3H,4-5H2,(H,13,15)(H,16,17).
What are the key properties of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid?
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid has a molecular weight of 250.18 g/mol, XLogP of 0.86, 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-(2,2,2-trifluoroethylamino)ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).