1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione

C13H13F3N2O2S — CID 43251126

IUPAC1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione
SMILESNc1cc(C(F)(F)F)ccc1SCCN1C(=O)CCC1=O
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-10(9(17)7-8)21-6-5-18-11(19)3-4-12(18)20/h1-2,7H,3-6,17H2
InChIKeyNQTOSEWJVVHEDW-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.53
Rot. Bonds4

About 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione

1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione (PubChem CID 43251126) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione
PubChem CID43251126
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione
SMILESNc1cc(C(F)(F)F)ccc1SCCN1C(=O)CCC1=O
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-10(9(17)7-8)21-6-5-18-11(19)3-4-12(18)20/h1-2,7H,3-6,17H2
InChIKeyNQTOSEWJVVHEDW-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione (CID 43251126) is 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione is Nc1cc(C(F)(F)F)ccc1SCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione?
The InChIKey is NQTOSEWJVVHEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)8-1-2-10(9(17)7-8)21-6-5-18-11(19)3-4-12(18)20/h1-2,7H,3-6,17H2.
What are the key properties of 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione?
1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione has a molecular weight of 318.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 43251126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).