3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione

C13H13BrF2N2O2 — CID 102853277

IUPAC3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Nc2cc(Br)c(F)cc2F)C1=O
InChIInChI=1S/C13H13BrF2N2O2/c1-2-3-18-12(19)6-11(13(18)20)17-10-4-7(14)8(15)5-9(10)16/h4-5,11,17H,2-3,6H2,1H3
InChIKeyGRWJDLSSBWZQNE-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.68
Rot. Bonds4

About 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione

3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione (PubChem CID 102853277) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione
PubChem CID102853277
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Nc2cc(Br)c(F)cc2F)C1=O
InChIInChI=1S/C13H13BrF2N2O2/c1-2-3-18-12(19)6-11(13(18)20)17-10-4-7(14)8(15)5-9(10)16/h4-5,11,17H,2-3,6H2,1H3
InChIKeyGRWJDLSSBWZQNE-UHFFFAOYSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-4-fluoro-2-methylanilino)-1-propylpyrrolidine-2,5-dione
CID 107591763
3-(2,5-difluoro-4-methylanilino)-1-propylpyrrolidine-2,5-dione
CID 103585414
1-propyl-3-(3,4,5-trifluoroanilino)pyrrolidine-2,5-dione
CID 62809172
3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione
CID 62914482
2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile
CID 43636859
4-bromo-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]benzonitrile
CID 107797790
(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one
CID 99824677
3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione
CID 60706396
3-(5-chloro-2-ethoxyanilino)-1-propylpyrrolidine-2,5-dione
CID 60933364
1-ethyl-3-(2-fluoro-5-methylanilino)pyrrolidine-2,5-dione
CID 43636618
3-(4-tert-butylanilino)-1-propylpyrrolidine-2,5-dione
CID 43636391
3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione
CID 66112047

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione (CID 102853277) is 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(Nc2cc(Br)c(F)cc2F)C1=O.
What is the InChIKey of 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione?
The InChIKey is GRWJDLSSBWZQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2/c1-2-3-18-12(19)6-11(13(18)20)17-10-4-7(14)8(15)5-9(10)16/h4-5,11,17H,2-3,6H2,1H3.
What are the key properties of 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione?
3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione has a molecular weight of 347.16 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 102853277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).