3-Chloro-1-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
Basic information
- CAS
685849-22-3- Standard SMILES
O=C1C(Cl)=C(N2CCCC2)C(=O)N1c1ccc(F)cc1- InChIKey
KYTDISRIKITCAZ-UHFFFAOYSA-N- Molecular formula
- C14H12ClFN2O2
- Average molar mass
- 294.71 g/mol
- Monoisotopic mass
- 294.0571335
Names & identifiers
- Preferred name
- 3-Chloro-1-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
- IUPAC
- 3-chloro-1-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
Names & synonyms
ML041 Analog3-chloro-1-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dioneMLS001206817CHEMBL1487482DTXSID801327013HMS2841O16AKOS0005385294'-Chloro-1'-(4-fluoro-phenyl)-2,3,4,5-tetrahydro-[1,3']bipyrrolyl-2',5'-dione685849-22-3SMR000524281ST50285631SR-01000322219
Show more names
SR-01000322219-1Z996005463-Chloro-1-(4-fluorophenyl)-4-(pyrrolidin-1-yl)-1H-pyrrole-2,5-dione3-CHLORO-1-(4-FLUOROPHENYL)-4-(PYRROLIDIN-1-YL)PYRROLE-2,5-DIONE
Database identifiers
- CAS
685849-22-3- PubChem CID
- 734032
- DTXSID
DTXSID801327013- ChEMBL
CHEMBL1487482
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 466
Experimental & physicochemical properties
Solubility7.4 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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