5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione

C15H7BrF3NO2 — CID 1125805

IUPAC5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H7BrF3NO2/c16-9-4-5-11-12(7-9)14(22)20(13(11)21)10-3-1-2-8(6-10)15(17,18)19/h1-7H
InChIKeyDFGSEDPHLOKGDF-UHFFFAOYSA-N
MW370.12 g/mol
LogP4.27
Rot. Bonds1

About 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 1125805) has the molecular formula C15H7BrF3NO2 and a molecular weight of 370.12 g/mol. Its IUPAC name is 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID1125805
Molecular FormulaC15H7BrF3NO2
Molecular Weight370.12 g/mol
Exact Mass368.96
IUPAC Name5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H7BrF3NO2/c16-9-4-5-11-12(7-9)14(22)20(13(11)21)10-3-1-2-8(6-10)15(17,18)19/h1-7H
InChIKeyDFGSEDPHLOKGDF-UHFFFAOYSA-N
XLogP4.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.12
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 1125805) is 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is DFGSEDPHLOKGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF3NO2/c16-9-4-5-11-12(7-9)14(22)20(13(11)21)10-3-1-2-8(6-10)15(17,18)19/h1-7H.
What are the key properties of 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 370.12 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 1125805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).