pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C6H4F3NO4 — CID 22356478

IUPACpyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2HF3O2/c6-3-1-2-4(7)5-3;3-2(4,5)1(6)7/h1-2H,(H,5,6,7);(H,6,7)
InChIKeyUXPRNCONTYKPMN-UHFFFAOYSA-N
MW211.09 g/mol
LogP-0.17
Rot. Bonds

About pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 22356478) has the molecular formula C6H4F3NO4 and a molecular weight of 211.09 g/mol. Its IUPAC name is pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID22356478
Molecular FormulaC6H4F3NO4
Molecular Weight211.09 g/mol
Exact Mass211.01
IUPAC Namepyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2HF3O2/c6-3-1-2-4(7)5-3;3-2(4,5)1(6)7/h1-2H,(H,5,6,7);(H,6,7)
InChIKeyUXPRNCONTYKPMN-UHFFFAOYSA-N
XLogP-0.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 22356478) is pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C=CC(=O)N1.
What is the InChIKey of pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is UXPRNCONTYKPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C2HF3O2/c6-3-1-2-4(7)5-3;3-2(4,5)1(6)7/h1-2H,(H,5,6,7);(H,6,7).
What are the key properties of pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 211.09 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22356478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).