3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H10BrF3N2O4 — CID 168556922

IUPAC3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Br)c(OC(F)F)cc2F)C(=O)N1CCO
InChIInChI=1S/C13H10BrF3N2O4/c14-6-3-8(7(15)4-10(6)23-13(16)17)18-9-5-11(21)19(1-2-20)12(9)22/h3-5,13,18,20H,1-2H2
InChIKeyDAJKKAUGJVYCDP-UHFFFAOYSA-N
MW395.13 g/mol
LogP1.85
Rot. Bonds6

About 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556922) has the molecular formula C13H10BrF3N2O4 and a molecular weight of 395.13 g/mol. Its IUPAC name is 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556922
Molecular FormulaC13H10BrF3N2O4
Molecular Weight395.13 g/mol
Exact Mass393.98
IUPAC Name3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Br)c(OC(F)F)cc2F)C(=O)N1CCO
InChIInChI=1S/C13H10BrF3N2O4/c14-6-3-8(7(15)4-10(6)23-13(16)17)18-9-5-11(21)19(1-2-20)12(9)22/h3-5,13,18,20H,1-2H2
InChIKeyDAJKKAUGJVYCDP-UHFFFAOYSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.13
LogP ≤ 51.85
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-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560638
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione
CID 168557787
3-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557409
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559977
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557150

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556922) is 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(Br)c(OC(F)F)cc2F)C(=O)N1CCO.
What is the InChIKey of 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is DAJKKAUGJVYCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O4/c14-6-3-8(7(15)4-10(6)23-13(16)17)18-9-5-11(21)19(1-2-20)12(9)22/h3-5,13,18,20H,1-2H2.
What are the key properties of 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 395.13 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).