3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H9BrF4N2O4 — CID 168557661

IUPAC3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c(Br)ccc(F)c2OC(F)(F)F)C(=O)N1CCO
InChIInChI=1S/C13H9BrF4N2O4/c14-6-1-2-7(15)11(24-13(16,17)18)10(6)19-8-5-9(22)20(3-4-21)12(8)23/h1-2,5,19,21H,3-4H2
InChIKeyIADFDJWBXVHLRH-UHFFFAOYSA-N
MW413.12 g/mol
LogP2.14
Rot. Bonds5

About 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557661) has the molecular formula C13H9BrF4N2O4 and a molecular weight of 413.12 g/mol. Its IUPAC name is 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557661
Molecular FormulaC13H9BrF4N2O4
Molecular Weight413.12 g/mol
Exact Mass411.97
IUPAC Name3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c(Br)ccc(F)c2OC(F)(F)F)C(=O)N1CCO
InChIInChI=1S/C13H9BrF4N2O4/c14-6-1-2-7(15)11(24-13(16,17)18)10(6)19-8-5-9(22)20(3-4-21)12(8)23/h1-2,5,19,21H,3-4H2
InChIKeyIADFDJWBXVHLRH-UHFFFAOYSA-N
XLogP2.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.12
LogP ≤ 52.14
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-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556489
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557150
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168558075
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 168560293
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558956

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557661) is 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2c(Br)ccc(F)c2OC(F)(F)F)C(=O)N1CCO.
What is the InChIKey of 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is IADFDJWBXVHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N2O4/c14-6-1-2-7(15)11(24-13(16,17)18)10(6)19-8-5-9(22)20(3-4-21)12(8)23/h1-2,5,19,21H,3-4H2.
What are the key properties of 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 413.12 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-fluoro-2-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).