3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C14H12F4N2O3 — CID 168560346

IUPAC3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1cc(NC2=CC(=O)N(CCO)C2=O)cc(C(F)(F)F)c1F
InChIInChI=1S/C14H12F4N2O3/c1-7-4-8(5-9(12(7)15)14(16,17)18)19-10-6-11(22)20(2-3-21)13(10)23/h4-6,19,21H,2-3H2,1H3
InChIKeyZHNBDBFIELSVGX-UHFFFAOYSA-N
MW332.25 g/mol
LogP1.81
Rot. Bonds4

About 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560346) has the molecular formula C14H12F4N2O3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560346
Molecular FormulaC14H12F4N2O3
Molecular Weight332.25 g/mol
Exact Mass332.08
IUPAC Name3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1cc(NC2=CC(=O)N(CCO)C2=O)cc(C(F)(F)F)c1F
InChIInChI=1S/C14H12F4N2O3/c1-7-4-8(5-9(12(7)15)14(16,17)18)19-10-6-11(22)20(2-3-21)13(10)23/h4-6,19,21H,2-3H2,1H3
InChIKeyZHNBDBFIELSVGX-UHFFFAOYSA-N
XLogP1.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
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 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560346) is 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1cc(NC2=CC(=O)N(CCO)C2=O)cc(C(F)(F)F)c1F.
What is the InChIKey of 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is ZHNBDBFIELSVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O3/c1-7-4-8(5-9(12(7)15)14(16,17)18)19-10-6-11(22)20(2-3-21)13(10)23/h4-6,19,21H,2-3H2,1H3.
What are the key properties of 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 332.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).