3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione

C12H12ClFN2O2 — CID 60706396

IUPAC3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Nc2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C12H12ClFN2O2/c1-2-16-11(17)6-10(12(16)18)15-9-4-3-7(13)5-8(9)14/h3-5,10,15H,2,6H2,1H3
InChIKeyUCNVPWIBNWEACK-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.04
Rot. Bonds3

About 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione

3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione (PubChem CID 60706396) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione
PubChem CID60706396
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Name3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Nc2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C12H12ClFN2O2/c1-2-16-11(17)6-10(12(16)18)15-9-4-3-7(13)5-8(9)14/h3-5,10,15H,2,6H2,1H3
InChIKeyUCNVPWIBNWEACK-UHFFFAOYSA-N
XLogP2.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.04
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-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione (CID 60706396) is 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(Nc2ccc(Cl)cc2F)C1=O.
What is the InChIKey of 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione?
The InChIKey is UCNVPWIBNWEACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-2-16-11(17)6-10(12(16)18)15-9-4-3-7(13)5-8(9)14/h3-5,10,15H,2,6H2,1H3.
What are the key properties of 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione?
3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione has a molecular weight of 270.69 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoroanilino)-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 60706396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).