3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H9Cl2F3N2O3 — CID 168560593

IUPAC3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Cl)cc(C(F)(F)F)c2Cl)C(=O)N1CCO
InChIInChI=1S/C13H9Cl2F3N2O3/c14-6-3-7(13(16,17)18)11(15)8(4-6)19-9-5-10(22)20(1-2-21)12(9)23/h3-5,19,21H,1-2H2
InChIKeyJZKNTHWIXKHRMH-UHFFFAOYSA-N
MW369.13 g/mol
LogP2.67
Rot. Bonds4

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

3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560593) has the molecular formula C13H9Cl2F3N2O3 and a molecular weight of 369.13 g/mol. Its IUPAC name is 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560593
Molecular FormulaC13H9Cl2F3N2O3
Molecular Weight369.13 g/mol
Exact Mass367.99
IUPAC Name3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Cl)cc(C(F)(F)F)c2Cl)C(=O)N1CCO
InChIInChI=1S/C13H9Cl2F3N2O3/c14-6-3-7(13(16,17)18)11(15)8(4-6)19-9-5-10(22)20(1-2-21)12(9)23/h3-5,19,21H,1-2H2
InChIKeyJZKNTHWIXKHRMH-UHFFFAOYSA-N
XLogP2.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558387
3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560346
3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
1-(2-hydroxyethyl)-3-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559809
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168557071
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559022
3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556958

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560593) is 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(Cl)cc(C(F)(F)F)c2Cl)C(=O)N1CCO.
What is the InChIKey of 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is JZKNTHWIXKHRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O3/c14-6-3-7(13(16,17)18)11(15)8(4-6)19-9-5-10(22)20(1-2-21)12(9)23/h3-5,19,21H,1-2H2.
What are the key properties of 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 369.13 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).