4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione

C17H11F4NO2 — CID 122204176

IUPAC4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione
SMILESCc1cc(C)c(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)c(C)c1
InChIInChI=1S/C17H11F4NO2/c1-6-4-7(2)15(8(3)5-6)22-16(23)9-10(17(22)24)12(19)14(21)13(20)11(9)18/h4-5H,1-3H3
InChIKeyLQFWGJGAODVSEK-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.97
Rot. Bonds1

About 4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione

4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione (PubChem CID 122204176) has the molecular formula C17H11F4NO2 and a molecular weight of 337.27 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione
PubChem CID122204176
Molecular FormulaC17H11F4NO2
Molecular Weight337.27 g/mol
Exact Mass337.07
IUPAC Name4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione
SMILESCc1cc(C)c(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)c(C)c1
InChIInChI=1S/C17H11F4NO2/c1-6-4-7(2)15(8(3)5-6)22-16(23)9-10(17(22)24)12(19)14(21)13(20)11(9)18/h4-5H,1-3H3
InChIKeyLQFWGJGAODVSEK-UHFFFAOYSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.97
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-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione (CID 122204176) is 4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione is Cc1cc(C)c(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)c(C)c1.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione?
The InChIKey is LQFWGJGAODVSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO2/c1-6-4-7(2)15(8(3)5-6)22-16(23)9-10(17(22)24)12(19)14(21)13(20)11(9)18/h4-5H,1-3H3.
What are the key properties of 4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione?
4,5,6,7-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione has a molecular weight of 337.27 g/mol, XLogP of 3.97, 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-tetrafluoro-2-(2,4,6-trimethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 122204176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).