1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione

C13H12BrF2NO4 — CID 132585763

IUPAC1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC(O)COc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H12BrF2NO4/c14-7-3-9(15)13(10(16)4-7)21-6-8(18)5-17-11(19)1-2-12(17)20/h3-4,8,18H,1-2,5-6H2
InChIKeyHTKLIKKZDGSOLR-UHFFFAOYSA-N
MW364.14 g/mol
LogP1.62
Rot. Bonds5

About 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione

1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione (PubChem CID 132585763) has the molecular formula C13H12BrF2NO4 and a molecular weight of 364.14 g/mol. Its IUPAC name is 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione
PubChem CID132585763
Molecular FormulaC13H12BrF2NO4
Molecular Weight364.14 g/mol
Exact Mass362.99
IUPAC Name1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC(O)COc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H12BrF2NO4/c14-7-3-9(15)13(10(16)4-7)21-6-8(18)5-17-11(19)1-2-12(17)20/h3-4,8,18H,1-2,5-6H2
InChIKeyHTKLIKKZDGSOLR-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-bromo-2,6-difluorophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6596232
1-(4-bromo-2,6-difluorophenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415689
1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride
CID 21237785
[(2R)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6939021
[(2S)-3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]-(2,4,4-trimethylpentan-2-yl)azanium
CID 2265820
1-[2-hydroxy-3-(3-methyl-4-propan-2-ylphenoxy)propyl]pyrrolidine-2,5-dione
CID 132585786
1-(4-bromo-2,6-difluorophenoxy)-3-(2-cyclobutylbenzimidazol-1-yl)propan-2-ol
CID 138961224
1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione
CID 1109836
1-morpholin-4-yl-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 660609
1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 18884562
6-bromo-3-[(2R)-3-ethoxy-2-hydroxypropyl]-8-fluoroquinazolin-4-one
CID 99839919
3-[(2S)-3-[4-[(2S)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
CID 41299797

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione (CID 132585763) is 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CC(O)COc1c(F)cc(Br)cc1F.
What is the InChIKey of 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione?
The InChIKey is HTKLIKKZDGSOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO4/c14-7-3-9(15)13(10(16)4-7)21-6-8(18)5-17-11(19)1-2-12(17)20/h3-4,8,18H,1-2,5-6H2.
What are the key properties of 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione?
1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione has a molecular weight of 364.14 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2,6-difluorophenoxy)-2-hydroxypropyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 132585763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).