3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione

C13H14BrFN2O2 — CID 82963421

IUPAC3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione
SMILESCC(NC1CC(=O)N(C)C1=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN2O2/c1-7(9-5-8(14)3-4-10(9)15)16-11-6-12(18)17(2)13(11)19/h3-5,7,11,16H,6H2,1-2H3
InChIKeyYYFJNNYTRTVPDN-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.00
Rot. Bonds3

About 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione

3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione (PubChem CID 82963421) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione
PubChem CID82963421
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione
SMILESCC(NC1CC(=O)N(C)C1=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN2O2/c1-7(9-5-8(14)3-4-10(9)15)16-11-6-12(18)17(2)13(11)19/h3-5,7,11,16H,6H2,1-2H3
InChIKeyYYFJNNYTRTVPDN-UHFFFAOYSA-N
XLogP2.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.00
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-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione (CID 82963421) is 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione is CC(NC1CC(=O)N(C)C1=O)c1cc(Br)ccc1F.
What is the InChIKey of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione?
The InChIKey is YYFJNNYTRTVPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-7(9-5-8(14)3-4-10(9)15)16-11-6-12(18)17(2)13(11)19/h3-5,7,11,16H,6H2,1-2H3.
What are the key properties of 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione?
3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione has a molecular weight of 329.17 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 82963421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).