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

C16H6BrF6NO2 — CID 168516167

IUPAC2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C16H6BrF6NO2/c17-12-10(16(21,22)23)5-7(15(18,19)20)6-11(12)24-13(25)8-3-1-2-4-9(8)14(24)26/h1-6H
InChIKeyOSBNBGLJFZZAMM-UHFFFAOYSA-N
MW438.12 g/mol
LogP5.29
Rot. Bonds1

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

2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 168516167) has the molecular formula C16H6BrF6NO2 and a molecular weight of 438.12 g/mol. Its IUPAC name is 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID168516167
Molecular FormulaC16H6BrF6NO2
Molecular Weight438.12 g/mol
Exact Mass436.95
IUPAC Name2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C16H6BrF6NO2/c17-12-10(16(21,22)23)5-7(15(18,19)20)6-11(12)24-13(25)8-3-1-2-4-9(8)14(24)26/h1-6H
InChIKeyOSBNBGLJFZZAMM-UHFFFAOYSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.12
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516014
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168517691
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione
CID 168519679
2-(2,4-dibromo-3,5-dichlorophenyl)isoindole-1,3-dione
CID 168516524
2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516982
2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168518200
1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 54432509
2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519994
2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione
CID 168519858
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165
2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516254

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 168516167) is 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br.
What is the InChIKey of 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is OSBNBGLJFZZAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6BrF6NO2/c17-12-10(16(21,22)23)5-7(15(18,19)20)6-11(12)24-13(25)8-3-1-2-4-9(8)14(24)26/h1-6H.
What are the key properties of 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 438.12 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).