3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C14H11Cl2F3N2O4 — CID 168557995

IUPAC3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Cl)c(OC(F)(F)C(F)Cl)c2)C(=O)N1CCO
InChIInChI=1S/C14H11Cl2F3N2O4/c15-8-2-1-7(5-10(8)25-14(18,19)13(16)17)20-9-6-11(23)21(3-4-22)12(9)24/h1-2,5-6,13,20,22H,3-4H2
InChIKeyZHBROXDEEGIMOW-UHFFFAOYSA-N
MW399.15 g/mol
LogP2.50
Rot. Bonds7

About 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557995) has the molecular formula C14H11Cl2F3N2O4 and a molecular weight of 399.15 g/mol. Its IUPAC name is 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557995
Molecular FormulaC14H11Cl2F3N2O4
Molecular Weight399.15 g/mol
Exact Mass398.00
IUPAC Name3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Cl)c(OC(F)(F)C(F)Cl)c2)C(=O)N1CCO
InChIInChI=1S/C14H11Cl2F3N2O4/c15-8-2-1-7(5-10(8)25-14(18,19)13(16)17)20-9-6-11(23)21(3-4-22)12(9)24/h1-2,5-6,13,20,22H,3-4H2
InChIKeyZHBROXDEEGIMOW-UHFFFAOYSA-N
XLogP2.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557623
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559584
3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557854
3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560638
1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
CID 168559349
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxymethyl)anilino]pyrrole-2,5-dione
CID 168558589
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560350

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557995) is 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(Cl)c(OC(F)(F)C(F)Cl)c2)C(=O)N1CCO.
What is the InChIKey of 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is ZHBROXDEEGIMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N2O4/c15-8-2-1-7(5-10(8)25-14(18,19)13(16)17)20-9-6-11(23)21(3-4-22)12(9)24/h1-2,5-6,13,20,22H,3-4H2.
What are the key properties of 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 399.15 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).