3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C19H12BrF5N2O4 — CID 168557150

IUPAC3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3F)ccc2Br)C(=O)N1CCO
InChIInChI=1S/C19H12BrF5N2O4/c20-11-2-1-10(31-17-12(21)5-9(6-13(17)22)19(23,24)25)7-14(11)26-15-8-16(29)27(3-4-28)18(15)30/h1-2,5-8,26,28H,3-4H2
InChIKeyIOJLZNWAFATUFA-UHFFFAOYSA-N
MW507.21 g/mol
LogP4.20
Rot. Bonds6

About 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557150) has the molecular formula C19H12BrF5N2O4 and a molecular weight of 507.21 g/mol. Its IUPAC name is 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557150
Molecular FormulaC19H12BrF5N2O4
Molecular Weight507.21 g/mol
Exact Mass505.99
IUPAC Name3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3F)ccc2Br)C(=O)N1CCO
InChIInChI=1S/C19H12BrF5N2O4/c20-11-2-1-10(31-17-12(21)5-9(6-13(17)22)19(23,24)25)7-14(11)26-15-8-16(29)27(3-4-28)18(15)30/h1-2,5-8,26,28H,3-4H2
InChIKeyIOJLZNWAFATUFA-UHFFFAOYSA-N
XLogP4.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.21
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557169
3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559584
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557661
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558387
1-(2-hydroxyethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559562
methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
CID 168557897

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557150) is 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3F)ccc2Br)C(=O)N1CCO.
What is the InChIKey of 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is IOJLZNWAFATUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF5N2O4/c20-11-2-1-10(31-17-12(21)5-9(6-13(17)22)19(23,24)25)7-14(11)26-15-8-16(29)27(3-4-28)18(15)30/h1-2,5-8,26,28H,3-4H2.
What are the key properties of 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 507.21 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).