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

C14H13ClF2N2O4 — CID 168557623

IUPAC3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(OCC(F)F)c(Cl)c2)C(=O)N1CCO
InChIInChI=1S/C14H13ClF2N2O4/c15-9-5-8(1-2-11(9)23-7-12(16)17)18-10-6-13(21)19(3-4-20)14(10)22/h1-2,5-6,12,18,20H,3-4,7H2
InChIKeyDIOKJSJCLFYSAS-UHFFFAOYSA-N
MW346.72 g/mol
LogP1.64
Rot. Bonds7

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

3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557623) has the molecular formula C14H13ClF2N2O4 and a molecular weight of 346.72 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557623
Molecular FormulaC14H13ClF2N2O4
Molecular Weight346.72 g/mol
Exact Mass346.05
IUPAC Name3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(OCC(F)F)c(Cl)c2)C(=O)N1CCO
InChIInChI=1S/C14H13ClF2N2O4/c15-9-5-8(1-2-11(9)23-7-12(16)17)18-10-6-13(21)19(3-4-20)14(10)22/h1-2,5-6,12,18,20H,3-4,7H2
InChIKeyDIOKJSJCLFYSAS-UHFFFAOYSA-N
XLogP1.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.72
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557854
3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557995
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
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
3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560638
3-[3-chloro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559648
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559843
3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559584
3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560350
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557623) is 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(OCC(F)F)c(Cl)c2)C(=O)N1CCO.
What is the InChIKey of 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is DIOKJSJCLFYSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N2O4/c15-9-5-8(1-2-11(9)23-7-12(16)17)18-10-6-13(21)19(3-4-20)14(10)22/h1-2,5-6,12,18,20H,3-4,7H2.
What are the key properties of 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 346.72 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).