3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione

C13H14BrFN2O2 — CID 54902832

IUPAC3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(NCc2cc(F)ccc2Br)C1=O
InChIInChI=1S/C13H14BrFN2O2/c1-2-17-12(18)6-11(13(17)19)16-7-8-5-9(15)3-4-10(8)14/h3-5,11,16H,2,6-7H2,1H3
InChIKeyAUDFMKXGRMOKAY-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.83
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione

3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione (PubChem CID 54902832) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione
PubChem CID54902832
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(NCc2cc(F)ccc2Br)C1=O
InChIInChI=1S/C13H14BrFN2O2/c1-2-17-12(18)6-11(13(17)19)16-7-8-5-9(15)3-4-10(8)14/h3-5,11,16H,2,6-7H2,1H3
InChIKeyAUDFMKXGRMOKAY-UHFFFAOYSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.83
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-[(5-bromo-2-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione
CID 61299860
3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione
CID 43411448
1-ethyl-3-[(5-methylfuran-2-yl)methylamino]pyrrolidine-2,5-dione
CID 62524032
N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 103866090
1-ethyl-3-[(3-ethyl-2-pyridinyl)methylamino]pyrrolidine-2,5-dione
CID 82735197
N-[(2-bromo-5-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115777600
N-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63452721
1-ethyl-3-(2-fluoro-5-methylanilino)pyrrolidine-2,5-dione
CID 43636618
3-(2,2-dimethylpropylamino)-1-ethylpyrrolidine-2,5-dione
CID 61168805
N-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115713126
5-[(2-bromo-5-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 81107701
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione (CID 54902832) is 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(NCc2cc(F)ccc2Br)C1=O.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione?
The InChIKey is AUDFMKXGRMOKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-2-17-12(18)6-11(13(17)19)16-7-8-5-9(15)3-4-10(8)14/h3-5,11,16H,2,6-7H2,1H3.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione?
3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione has a molecular weight of 329.17 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methylamino]-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 54902832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).