2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione

C13H9BrF3NO4 — CID 10915881

IUPAC2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione
SMILESO=C(CBr)C(OCC(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9BrF3NO4/c14-5-9(19)12(22-6-13(15,16)17)18-10(20)7-3-1-2-4-8(7)11(18)21/h1-4,12H,5-6H2
InChIKeyZZINADFXUALKGC-UHFFFAOYSA-N
MW380.12 g/mol
LogP2.15
Rot. Bonds5

About 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione

2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione (PubChem CID 10915881) has the molecular formula C13H9BrF3NO4 and a molecular weight of 380.12 g/mol. Its IUPAC name is 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione
PubChem CID10915881
Molecular FormulaC13H9BrF3NO4
Molecular Weight380.12 g/mol
Exact Mass378.97
IUPAC Name2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione
SMILESO=C(CBr)C(OCC(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9BrF3NO4/c14-5-9(19)12(22-6-13(15,16)17)18-10(20)7-3-1-2-4-8(7)11(18)21/h1-4,12H,5-6H2
InChIKeyZZINADFXUALKGC-UHFFFAOYSA-N
XLogP2.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione (CID 10915881) is 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione is O=C(CBr)C(OCC(F)(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione?
The InChIKey is ZZINADFXUALKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO4/c14-5-9(19)12(22-6-13(15,16)17)18-10(20)7-3-1-2-4-8(7)11(18)21/h1-4,12H,5-6H2.
What are the key properties of 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione?
2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione has a molecular weight of 380.12 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 10915881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).