1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate

C9H11F3N2O4 — CID 158113829

IUPAC1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.NCCN1C(=O)C=CC1=O
InChIInChI=1S/C6H8N2O2.C3H3F3O2/c7-3-4-8-5(9)1-2-6(8)10;1-2(7)8-3(4,5)6/h1-2H,3-4,7H2;1H3
InChIKeyFQTJENFQTCWWJU-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.06
Rot. Bonds2

About 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate

1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate (PubChem CID 158113829) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate.

Molecular Properties

Compound Name1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate
PubChem CID158113829
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.NCCN1C(=O)C=CC1=O
InChIInChI=1S/C6H8N2O2.C3H3F3O2/c7-3-4-8-5(9)1-2-6(8)10;1-2(7)8-3(4,5)6/h1-2H,3-4,7H2;1H3
InChIKeyFQTJENFQTCWWJU-UHFFFAOYSA-N
XLogP-0.06
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

n-(2-aminoethyl)maleimide, trifluoroacetate salt
CID 16212752
1-(3-aminopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
CID 57383513
[N-(2-maleimidoethyl)carbamoyl]methyl ether
CID 144319251
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
Ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 68937420
N-(2-aminoethyl)-4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylbutanamide trifluoroacetate
CID 70980590
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide
CID 89428211
[3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate
CID 90457575
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;methyl carbamate
CID 91094399

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate?
The IUPAC name of 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate (CID 158113829) is 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate.
What is the SMILES notation for 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate?
The canonical SMILES for 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate is CC(=O)OC(F)(F)F.NCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate?
The InChIKey is FQTJENFQTCWWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.C3H3F3O2/c7-3-4-8-5(9)1-2-6(8)10;1-2(7)8-3(4,5)6/h1-2H,3-4,7H2;1H3.
What are the key properties of 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate?
1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate has a molecular weight of 268.19 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate is sourced from PubChem (CID 158113829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).