ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate

C11H15F3N2O3 — CID 166516969

IUPACethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O3/c1-2-19-10(17)9-8(3-4-16-9)15-5-6-18-7-11(12,13)14/h3-4,15-16H,2,5-7H2,1H3
InChIKeyFKOMGSIGUNIIPE-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.18
Rot. Bonds7

About ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166516969) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate
PubChem CID166516969
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Nameethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O3/c1-2-19-10(17)9-8(3-4-16-9)15-5-6-18-7-11(12,13)14/h3-4,15-16H,2,5-7H2,1H3
InChIKeyFKOMGSIGUNIIPE-UHFFFAOYSA-N
XLogP2.18
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate (CID 166516969) is ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCCOCC(F)(F)F.
What is the InChIKey of ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is FKOMGSIGUNIIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-2-19-10(17)9-8(3-4-16-9)15-5-6-18-7-11(12,13)14/h3-4,15-16H,2,5-7H2,1H3.
What are the key properties of ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 280.25 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).