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

C21H12F3NO2 — CID 102360830

IUPAC5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(-c3ccccc3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F3NO2/c22-21(23,24)15-7-9-16(10-8-15)25-19(26)17-11-6-14(12-18(17)20(25)27)13-4-2-1-3-5-13/h1-12H
InChIKeyNJBOVMPXMKDDCR-UHFFFAOYSA-N
MW367.33 g/mol
LogP5.17
Rot. Bonds2

About 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 102360830) has the molecular formula C21H12F3NO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID102360830
Molecular FormulaC21H12F3NO2
Molecular Weight367.33 g/mol
Exact Mass367.08
IUPAC Name5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(-c3ccccc3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F3NO2/c22-21(23,24)15-7-9-16(10-8-15)25-19(26)17-11-6-14(12-18(17)20(25)27)13-4-2-1-3-5-13/h1-12H
InChIKeyNJBOVMPXMKDDCR-UHFFFAOYSA-N
XLogP5.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.17
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 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 102360830) is 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccc(-c3ccccc3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is NJBOVMPXMKDDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO2/c22-21(23,24)15-7-9-16(10-8-15)25-19(26)17-11-6-14(12-18(17)20(25)27)13-4-2-1-3-5-13/h1-12H.
What are the key properties of 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 367.33 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 102360830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).