4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

C11H15F3N2O3 — CID 79216572

IUPAC4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H15F3N2O3/c1-2-16(6-11(12,13)14)10(19)15-8-4-3-7(5-8)9(17)18/h3-4,7-8H,2,5-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyNFFBSZGLWGSKDR-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.61
Rot. Bonds4

About 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216572) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216572
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H15F3N2O3/c1-2-16(6-11(12,13)14)10(19)15-8-4-3-7(5-8)9(17)18/h3-4,7-8H,2,5-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyNFFBSZGLWGSKDR-UHFFFAOYSA-N
XLogP1.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79216572) is 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is CCN(CC(F)(F)F)C(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is NFFBSZGLWGSKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-2-16(6-11(12,13)14)10(19)15-8-4-3-7(5-8)9(17)18/h3-4,7-8H,2,5-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).