1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C10H13F3N2O4 — CID 155487102

IUPAC1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
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
LogP0.28
Rot. Bonds4

About 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 155487102) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID155487102
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
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
XLogP0.28
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.28
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 155487102) is 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is NCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
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 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 282.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155487102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).