4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

C11H15F3N2O4 — CID 79211291

IUPAC4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)6-20-4-3-15-10(19)16-8-2-1-7(5-8)9(17)18/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19)
InChIKeyGNFDKAILVXYUQS-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.89
Rot. Bonds6

About 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79211291) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79211291
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)6-20-4-3-15-10(19)16-8-2-1-7(5-8)9(17)18/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19)
InChIKeyGNFDKAILVXYUQS-UHFFFAOYSA-N
XLogP0.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 79208633
CID 79208633
CID 79210338
CID 79210338
CID 79215834
CID 79215834
CID 79216061
CID 79216061
CID 79216489
CID 79216489
CID 79216572
CID 79216572
CID 79216712
CID 79216712
CID 79216781
CID 79216781
CID 79216825
CID 79216825
CID 79216854
CID 79216854
CID 103206106
CID 103206106
CID 103206107
CID 103206107

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79211291) is 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(NCCOCC(F)(F)F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is GNFDKAILVXYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c12-11(13,14)6-20-4-3-15-10(19)16-8-2-1-7(5-8)9(17)18/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79211291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).