1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione

C13H13F3N2O3 — CID 2804106

IUPAC1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione
SMILESCOc1cc(NCN2C(=O)CCC2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3/c1-21-10-5-8(13(14,15)16)4-9(6-10)17-7-18-11(19)2-3-12(18)20/h4-6,17H,2-3,7H2,1H3
InChIKeyMMXGFXKQTDEHDX-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.23
Rot. Bonds4

About 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione

1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione (PubChem CID 2804106) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione
PubChem CID2804106
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione
SMILESCOc1cc(NCN2C(=O)CCC2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3/c1-21-10-5-8(13(14,15)16)4-9(6-10)17-7-18-11(19)2-3-12(18)20/h4-6,17H,2-3,7H2,1H3
InChIKeyMMXGFXKQTDEHDX-UHFFFAOYSA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione (CID 2804106) is 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione is COc1cc(NCN2C(=O)CCC2=O)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione?
The InChIKey is MMXGFXKQTDEHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-21-10-5-8(13(14,15)16)4-9(6-10)17-7-18-11(19)2-3-12(18)20/h4-6,17H,2-3,7H2,1H3.
What are the key properties of 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione?
1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione has a molecular weight of 302.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2804106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).