1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione

C11H7BrF3NO2 — CID 79517290

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(Br)c(C(F)(F)F)c2)C1
InChIInChI=1S/C11H7BrF3NO2/c12-9-2-1-6(3-8(9)11(13,14)15)16-5-7(17)4-10(16)18/h1-3H,4-5H2
InChIKeyZJJPJALPFUESQI-UHFFFAOYSA-N
MW322.08 g/mol
LogP2.77
Rot. Bonds1

About 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione

1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione (PubChem CID 79517290) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione
PubChem CID79517290
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(Br)c(C(F)(F)F)c2)C1
InChIInChI=1S/C11H7BrF3NO2/c12-9-2-1-6(3-8(9)11(13,14)15)16-5-7(17)4-10(16)18/h1-3H,4-5H2
InChIKeyZJJPJALPFUESQI-UHFFFAOYSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione (CID 79517290) is 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione is O=C1CC(=O)N(c2ccc(Br)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione?
The InChIKey is ZJJPJALPFUESQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c12-9-2-1-6(3-8(9)11(13,14)15)16-5-7(17)4-10(16)18/h1-3H,4-5H2.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione?
1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione has a molecular weight of 322.08 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 79517290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).