1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C12H15F3N2O5 — CID 162232243

IUPAC1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O3.C2HF3O2/c11-6-1-2-8(13)5-7-12-9(14)3-4-10(12)15;3-2(4,5)1(6)7/h3-4H,1-2,5-7,11H2;(H,6,7)
InChIKeyUYTBKZDZUWGXPD-UHFFFAOYSA-N
MW324.25 g/mol
LogP0.24
Rot. Bonds6

About 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 162232243) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID162232243
Molecular FormulaC12H15F3N2O5
Molecular Weight324.25 g/mol
Exact Mass324.09
IUPAC Name1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O3.C2HF3O2/c11-6-1-2-8(13)5-7-12-9(14)3-4-10(12)15;3-2(4,5)1(6)7/h3-4H,1-2,5-7,11H2;(H,6,7)
InChIKeyUYTBKZDZUWGXPD-UHFFFAOYSA-N
XLogP0.24
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminohexyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
CID 57383514
1-(5-Aminopentyl)-1H-pyrrole-2,5-dione 2,2,2-Trifluoroacetate
CID 23289134
N-(2-aminoethyl)-4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylbutanamide trifluoroacetate
CID 70980590
6-(2,5-Dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate
CID 90458593
1-(4-Aminobutyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 155487102
1-(5-Amino-2-oxopentyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 157574145
1-[4-(1-Aminocyclopropyl)-4-oxobutyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 157913005
1-(5-Amino-4-oxopentyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 161128794
[12-(2,5-Dioxopyrrol-1-yl)-2-oxododecyl]azanium;2,2,2-trifluoroacetic acid
CID 167659843
6-(2,5-Dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
CID 175900229
N-(2-Maleimidoethyl)-6-aminohexanamide, Trifluoroacetic Acid Salt
CID 45039676
1-(5-Aminopentyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate
CID 126961498

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 162232243) is 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is NCCCC(=O)CCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is UYTBKZDZUWGXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3.C2HF3O2/c11-6-1-2-8(13)5-7-12-9(14)3-4-10(12)15;3-2(4,5)1(6)7/h3-4H,1-2,5-7,11H2;(H,6,7).
What are the key properties of 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 324.25 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-oxohexyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162232243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).