3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione

C13H14BrFN2O2 — CID 104776646

IUPAC3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(Nc2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C13H14BrFN2O2/c1-7(2)17-12(18)6-11(13(17)19)16-8-3-4-10(15)9(14)5-8/h3-5,7,11,16H,6H2,1-2H3
InChIKeyRRELSAFVOPOMGG-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.54
Rot. Bonds3

About 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione

3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 104776646) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID104776646
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(Nc2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C13H14BrFN2O2/c1-7(2)17-12(18)6-11(13(17)19)16-8-3-4-10(15)9(14)5-8/h3-5,7,11,16H,6H2,1-2H3
InChIKeyRRELSAFVOPOMGG-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-5-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 107364701
3-(3,4-dimethoxyanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636447
3-(4-iodoanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636637
1-propan-2-yl-3-(4-propan-2-ylanilino)pyrrolidine-2,5-dione
CID 43636471
3-(3-methylsulfanylanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636337
1-propan-2-yl-3-[3-(trifluoromethyl)anilino]pyrrolidine-2,5-dione
CID 43636390
1-butan-2-yl-3-(3-fluoro-4-methoxyanilino)pyrrolidine-2,5-dione
CID 43638292
3-(2,4-dichloroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636396
3-[(4-bromo-2-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 167960814
3-[(1-ethyl-6-oxo-3-pyridinyl)amino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 60934332
3-[(5-chloropyrimidin-2-yl)amino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 71970963
1-propan-2-yl-3-(quinolin-3-ylamino)pyrrolidine-2,5-dione
CID 62783272

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione (CID 104776646) is 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione is CC(C)N1C(=O)CC(Nc2ccc(F)c(Br)c2)C1=O.
What is the InChIKey of 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is RRELSAFVOPOMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-7(2)17-12(18)6-11(13(17)19)16-8-3-4-10(15)9(14)5-8/h3-5,7,11,16H,6H2,1-2H3.
What are the key properties of 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 329.17 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 104776646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).