4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione

C10H2Br4F3NO2 — CID 44590858

IUPAC4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
SMILESO=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CC(F)(F)F
InChIInChI=1S/C10H2Br4F3NO2/c11-4-2-3(5(12)7(14)6(4)13)9(20)18(8(2)19)1-10(15,16)17/h1H2
InChIKeyBQGSIJCFELMLSF-UHFFFAOYSA-N
MW544.74 g/mol
LogP4.89
Rot. Bonds1

About 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione

4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione (PubChem CID 44590858) has the molecular formula C10H2Br4F3NO2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
PubChem CID44590858
Molecular FormulaC10H2Br4F3NO2
Molecular Weight544.74 g/mol
Exact Mass540.68
IUPAC Name4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
SMILESO=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CC(F)(F)F
InChIInChI=1S/C10H2Br4F3NO2/c11-4-2-3(5(12)7(14)6(4)13)9(20)18(8(2)19)1-10(15,16)17/h1H2
InChIKeyBQGSIJCFELMLSF-UHFFFAOYSA-N
XLogP4.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione (CID 44590858) is 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione is O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CC(F)(F)F.
What is the InChIKey of 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione?
The InChIKey is BQGSIJCFELMLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Br4F3NO2/c11-4-2-3(5(12)7(14)6(4)13)9(20)18(8(2)19)1-10(15,16)17/h1H2.
What are the key properties of 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione?
4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione has a molecular weight of 544.74 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione is sourced from PubChem (CID 44590858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).