3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione

C14H10BrF3N2O3 — CID 167342479

IUPAC3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(C(F)(F)F)c(Br)c3C2=O)C(=O)N1
InChIInChI=1S/C14H10BrF3N2O3/c15-11-7(14(16,17)18)2-1-6-5-20(13(23)10(6)11)8-3-4-9(21)19-12(8)22/h1-2,8H,3-5H2,(H,19,21,22)
InChIKeyCZJMQDBYUZZNPQ-UHFFFAOYSA-N
MW391.14 g/mol
LogP2.23
Rot. Bonds1

About 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167342479) has the molecular formula C14H10BrF3N2O3 and a molecular weight of 391.14 g/mol. Its IUPAC name is 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167342479
Molecular FormulaC14H10BrF3N2O3
Molecular Weight391.14 g/mol
Exact Mass389.98
IUPAC Name3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(C(F)(F)F)c(Br)c3C2=O)C(=O)N1
InChIInChI=1S/C14H10BrF3N2O3/c15-11-7(14(16,17)18)2-1-6-5-20(13(23)10(6)11)8-3-4-9(21)19-12(8)22/h1-2,8H,3-5H2,(H,19,21,22)
InChIKeyCZJMQDBYUZZNPQ-UHFFFAOYSA-N
XLogP2.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871651
3-(5-bromo-4-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342219
5-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 167342093
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid
CID 167342426
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-4-carboxamide
CID 167342255
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
3-[5-(dimethylamino)-4-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342441
3-[4-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177575
3-[5-chloro-4-(dimethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342407
4-chloro-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile
CID 167342017

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167342479) is 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(C(F)(F)F)c(Br)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CZJMQDBYUZZNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2O3/c15-11-7(14(16,17)18)2-1-6-5-20(13(23)10(6)11)8-3-4-9(21)19-12(8)22/h1-2,8H,3-5H2,(H,19,21,22).
What are the key properties of 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 391.14 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167342479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).