1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione

C13H13F3N2O2S — CID 106427348

IUPAC1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione
SMILESO=C1CC(NCCSC(F)(F)F)C(=O)N1c1ccccc1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)21-7-6-17-10-8-11(19)18(12(10)20)9-4-2-1-3-5-9/h1-5,10,17H,6-8H2
InChIKeyGIURQLFDEUPQJT-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.16
Rot. Bonds5

About 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione

1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione (PubChem CID 106427348) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione
PubChem CID106427348
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione
SMILESO=C1CC(NCCSC(F)(F)F)C(=O)N1c1ccccc1
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)21-7-6-17-10-8-11(19)18(12(10)20)9-4-2-1-3-5-9/h1-5,10,17H,6-8H2
InChIKeyGIURQLFDEUPQJT-UHFFFAOYSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylamino)-1-phenylpyrrolidine-2,5-dione
CID 43637577
1-phenyl-3-(propylamino)pyrrolidine-2,5-dione;hydrochloride
CID 53440488
3-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]propanoic acid
CID 51602829
3-[2-(diethylamino)ethylamino]-1-phenylpyrrolidine-2,5-dione
CID 3135049
(3S)-3-[(2-fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 820411
(3R)-3-[(2-fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 820410
(3R)-3-[2-(4-chlorophenyl)ethylamino]-1-phenylpyrrolidine-2,5-dione
CID 708153
1-phenyl-3-(2-pyrazol-1-ylethylamino)pyrrolidine-2,5-dione
CID 61459850
1-phenyl-3-(2,3,3-trimethylbutylamino)pyrrolidine-2,5-dione
CID 83142541
(3S)-1-[4-[(3S)-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]phenyl]-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2,5-dione
CID 125117834
(3R)-3-[(3-fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 1311152
3-(2-imidazol-1-ylethylamino)-1-phenylpyrrolidine-2,5-dione
CID 61325731

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione?
The IUPAC name of 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione (CID 106427348) is 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione is O=C1CC(NCCSC(F)(F)F)C(=O)N1c1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione?
The InChIKey is GIURQLFDEUPQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)21-7-6-17-10-8-11(19)18(12(10)20)9-4-2-1-3-5-9/h1-5,10,17H,6-8H2.
What are the key properties of 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione?
1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione has a molecular weight of 318.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 106427348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).