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

C15H7BrF3NO3 — CID 168519858

IUPAC2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C15H7BrF3NO3/c16-8-5-6-12(23-15(17,18)19)11(7-8)20-13(21)9-3-1-2-4-10(9)14(20)22/h1-7H
InChIKeyLTOJPLVQONMJQW-UHFFFAOYSA-N
MW386.12 g/mol
LogP4.15
Rot. Bonds2

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

2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione (PubChem CID 168519858) has the molecular formula C15H7BrF3NO3 and a molecular weight of 386.12 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione
PubChem CID168519858
Molecular FormulaC15H7BrF3NO3
Molecular Weight386.12 g/mol
Exact Mass384.96
IUPAC Name2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C15H7BrF3NO3/c16-8-5-6-12(23-15(17,18)19)11(7-8)20-13(21)9-3-1-2-4-10(9)14(20)22/h1-7H
InChIKeyLTOJPLVQONMJQW-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.12
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione (CID 168519858) is 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione?
The InChIKey is LTOJPLVQONMJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF3NO3/c16-8-5-6-12(23-15(17,18)19)11(7-8)20-13(21)9-3-1-2-4-10(9)14(20)22/h1-7H.
What are the key properties of 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione?
2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione has a molecular weight of 386.12 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).