4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

C9H11F3N2O3 — CID 79216825

IUPAC4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)4-13-8(17)14-6-2-1-5(3-6)7(15)16/h1-2,5-6H,3-4H2,(H,15,16)(H2,13,14,17)
InChIKeyCKNNEMKJCUMJSQ-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.88
Rot. Bonds3

About 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216825) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79216825
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)4-13-8(17)14-6-2-1-5(3-6)7(15)16/h1-2,5-6H,3-4H2,(H,15,16)(H2,13,14,17)
InChIKeyCKNNEMKJCUMJSQ-UHFFFAOYSA-N
XLogP0.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (CID 79216825) is 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is O=C(NCC(F)(F)F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is CKNNEMKJCUMJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)4-13-8(17)14-6-2-1-5(3-6)7(15)16/h1-2,5-6H,3-4H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).