4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate

C10H13F3N2O4 — CID 118276522

IUPAC4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H12N2O2.C2HF3O2/c9-5-1-2-6-10-7(11)3-4-8(10)12;3-2(4,5)1(6)7/h3-4H,1-2,5-6,9H2;(H,6,7)
InChIKeyLBIQDZGEBVUYIN-UHFFFAOYSA-N
MW282.22 g/mol
LogP-1.77
Rot. Bonds4

About 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate

4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate (PubChem CID 118276522) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate
PubChem CID118276522
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H12N2O2.C2HF3O2/c9-5-1-2-6-10-7(11)3-4-8(10)12;3-2(4,5)1(6)7/h3-4H,1-2,5-6,9H2;(H,6,7)
InChIKeyLBIQDZGEBVUYIN-UHFFFAOYSA-N
XLogP-1.77
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-(6-aminohexyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
CID 57383514
2-(2,5-Dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate
CID 2778790
1-(5-Aminopentyl)-1H-pyrrole-2,5-dione 2,2,2-Trifluoroacetate
CID 23289134
2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethylazanium;2,2,2-trifluoroacetate
CID 51341001
N-[5-(2,5-dioxopyrrol-1-yl)pentyl]-2,2,2-trifluoroacetamide
CID 59427099
N-[3-(2,5-dioxopyrrol-1-yl)propyl]-2,2,2-trifluoroacetamide
CID 59511121
3-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-propylammonium trifluoroacetate
CID 67388280
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
1-(Azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate
CID 90457005

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate (CID 118276522) is 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CCCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate?
The InChIKey is LBIQDZGEBVUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C2HF3O2/c9-5-1-2-6-10-7(11)3-4-8(10)12;3-2(4,5)1(6)7/h3-4H,1-2,5-6,9H2;(H,6,7).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate?
4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate has a molecular weight of 282.22 g/mol, XLogP of -1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118276522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).