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

C21H11F4NO3 — CID 168519994

IUPAC2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H11F4NO3/c22-12-5-7-13(8-6-12)29-14-9-10-18(17(11-14)21(23,24)25)26-19(27)15-3-1-2-4-16(15)20(26)28/h1-11H
InChIKeyLLXHCQARUALCGH-UHFFFAOYSA-N
MW401.32 g/mol
LogP5.44
Rot. Bonds3

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

2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 168519994) has the molecular formula C21H11F4NO3 and a molecular weight of 401.32 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID168519994
Molecular FormulaC21H11F4NO3
Molecular Weight401.32 g/mol
Exact Mass401.07
IUPAC Name2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H11F4NO3/c22-12-5-7-13(8-6-12)29-14-9-10-18(17(11-14)21(23,24)25)26-19(27)15-3-1-2-4-16(15)20(26)28/h1-11H
InChIKeyLLXHCQARUALCGH-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516982
1-[4-[2-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]phenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 141225813
2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168518200
2-[2-fluoro-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516014
2-[2-(methylamino)-5-phenoxyphenyl]isoindole-1,3-dione
CID 21037106
3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one
CID 135600024
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]methanamine
CID 43138655
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516167
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)-3-(trifluoromethyl)phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 21475608
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione
CID 168519679

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 168519994) is 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is LLXHCQARUALCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4NO3/c22-12-5-7-13(8-6-12)29-14-9-10-18(17(11-14)21(23,24)25)26-19(27)15-3-1-2-4-16(15)20(26)28/h1-11H.
What are the key properties of 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 401.32 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).