[2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate

C8H7F3N2O4 — CID 153317709

IUPAC[2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate
SMILESO=C1C=CC(=O)N1CCNOC(=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)7(16)17-12-3-4-13-5(14)1-2-6(13)15/h1-2,12H,3-4H2
InChIKeyBCEIHFJIZOUMPM-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.48
Rot. Bonds4

About [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate

[2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate (PubChem CID 153317709) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate
PubChem CID153317709
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name[2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate
SMILESO=C1C=CC(=O)N1CCNOC(=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)7(16)17-12-3-4-13-5(14)1-2-6(13)15/h1-2,12H,3-4H2
InChIKeyBCEIHFJIZOUMPM-UHFFFAOYSA-N
XLogP-0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

n-(2-aminoethyl)maleimide, trifluoroacetate salt
CID 16212752
2-(2,5-Dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate
CID 2778790
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 20805367
2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethylazanium;2,2,2-trifluoroacetate
CID 51341001
3-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-propylammonium trifluoroacetate
CID 67388280
[3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate
CID 90457575
N-(2-aminoethyl)-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 124091649
[2-Aminoethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino] 2,2,2-trifluoroacetate
CID 140318133
2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 156064194
[(2-Aminoacetyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino] 2,2,2-trifluoroacetate
CID 156711375
1-(2-Aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate
CID 158113829
1-[2-[2-Aminoethyl(methyl)amino]ethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 169790174

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate (CID 153317709) is [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate is O=C1C=CC(=O)N1CCNOC(=O)C(F)(F)F.
What is the InChIKey of [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate?
The InChIKey is BCEIHFJIZOUMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c9-8(10,11)7(16)17-12-3-4-13-5(14)1-2-6(13)15/h1-2,12H,3-4H2.
What are the key properties of [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate?
[2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate has a molecular weight of 252.15 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153317709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).