2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione

C22H13F4NO2 — CID 59128028

IUPAC2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C22H13F4NO2/c1-12-6-8-15(19(23)10-12)14-9-7-13(11-18(14)22(24,25)26)27-20(28)16-4-2-3-5-17(16)21(27)29/h2-11H,1H3
InChIKeyUEWIBJMVKBPIBR-UHFFFAOYSA-N
MW399.34 g/mol
LogP5.62
Rot. Bonds2

About 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione

2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 59128028) has the molecular formula C22H13F4NO2 and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID59128028
Molecular FormulaC22H13F4NO2
Molecular Weight399.34 g/mol
Exact Mass399.09
IUPAC Name2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C22H13F4NO2/c1-12-6-8-15(19(23)10-12)14-9-7-13(11-18(14)22(24,25)26)27-20(28)16-4-2-3-5-17(16)21(27)29/h2-11H,1H3
InChIKeyUEWIBJMVKBPIBR-UHFFFAOYSA-N
XLogP5.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 55.62
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 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 59128028) is 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2C(F)(F)F)c(F)c1.
What is the InChIKey of 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is UEWIBJMVKBPIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4NO2/c1-12-6-8-15(19(23)10-12)14-9-7-13(11-18(14)22(24,25)26)27-20(28)16-4-2-3-5-17(16)21(27)29/h2-11H,1H3.
What are the key properties of 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 399.34 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 59128028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).