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

C8H11F3N2O4 — CID 68937420

IUPACethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCCN.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2HF3O2.C2H7N/c6-3-1-2-4(7)5-3;3-2(4,5)1(6)7;1-2-3/h1-2H,(H,5,6,7);(H,6,7);2-3H2,1H3
InChIKeyAZKTZBHVYGEOEU-UHFFFAOYSA-N
MW256.18 g/mol
LogP-0.20
Rot. Bonds

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

ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 68937420) has the molecular formula C8H11F3N2O4 and a molecular weight of 256.18 g/mol. Its IUPAC name is ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID68937420
Molecular FormulaC8H11F3N2O4
Molecular Weight256.18 g/mol
Exact Mass256.07
IUPAC Nameethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCCN.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2HF3O2.C2H7N/c6-3-1-2-4(7)5-3;3-2(4,5)1(6)7;1-2-3/h1-2H,(H,5,6,7);(H,6,7);2-3H2,1H3
InChIKeyAZKTZBHVYGEOEU-UHFFFAOYSA-N
XLogP-0.20
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 68937420) is ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is CCN.O=C(O)C(F)(F)F.O=C1C=CC(=O)N1.
What is the InChIKey of ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is AZKTZBHVYGEOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C2HF3O2.C2H7N/c6-3-1-2-4(7)5-3;3-2(4,5)1(6)7;1-2-3/h1-2H,(H,5,6,7);(H,6,7);2-3H2,1H3.
What are the key properties of ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 256.18 g/mol, XLogP of -0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68937420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).