3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione

C13H12BrF3N2O2 — CID 65490417

IUPAC3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Nc2cc(Br)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H12BrF3N2O2/c1-2-19-11(20)6-10(12(19)21)18-9-4-7(13(15,16)17)3-8(14)5-9/h3-5,10,18H,2,6H2,1H3
InChIKeyKJUHSTZNJGQSDY-UHFFFAOYSA-N
MW365.15 g/mol
LogP3.03
Rot. Bonds3

About 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione

3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione (PubChem CID 65490417) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione
PubChem CID65490417
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Nc2cc(Br)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H12BrF3N2O2/c1-2-19-11(20)6-10(12(19)21)18-9-4-7(13(15,16)17)3-8(14)5-9/h3-5,10,18H,2,6H2,1H3
InChIKeyKJUHSTZNJGQSDY-UHFFFAOYSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.03
H-Bond Donors ≤ 51
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 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione (CID 65490417) is 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(Nc2cc(Br)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione?
The InChIKey is KJUHSTZNJGQSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c1-2-19-11(20)6-10(12(19)21)18-9-4-7(13(15,16)17)3-8(14)5-9/h3-5,10,18H,2,6H2,1H3.
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione?
3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione has a molecular weight of 365.15 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)anilino]-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 65490417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).