2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione

C21H8F7NO3 — CID 168519679

IUPAC2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(F)c(F)cc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C21H8F7NO3/c22-12-7-16(29-19(30)10-3-1-2-4-11(10)20(29)31)17(8-13(12)23)32-18-14(24)5-9(6-15(18)25)21(26,27)28/h1-8H
InChIKeyLXHIJEGGAJMZQR-UHFFFAOYSA-N
MW455.29 g/mol
LogP5.85
Rot. Bonds3

About 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione

2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione (PubChem CID 168519679) has the molecular formula C21H8F7NO3 and a molecular weight of 455.29 g/mol. Its IUPAC name is 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione
PubChem CID168519679
Molecular FormulaC21H8F7NO3
Molecular Weight455.29 g/mol
Exact Mass455.04
IUPAC Name2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(F)c(F)cc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C21H8F7NO3/c22-12-7-16(29-19(30)10-3-1-2-4-11(10)20(29)31)17(8-13(12)23)32-18-14(24)5-9(6-15(18)25)21(26,27)28/h1-8H
InChIKeyLXHIJEGGAJMZQR-UHFFFAOYSA-N
XLogP5.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.29
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione
CID 168519660
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516167
2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516254
2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione
CID 168519858
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]isoindole-1,3-dione
CID 168516283
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
2-(2-bromo-3-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337177
1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine
CID 168515552
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516425
2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519994
1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine
CID 168515576
2-[2-fluoro-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516014

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione (CID 168519679) is 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(F)c(F)cc1Oc1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione?
The InChIKey is LXHIJEGGAJMZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F7NO3/c22-12-7-16(29-19(30)10-3-1-2-4-11(10)20(29)31)17(8-13(12)23)32-18-14(24)5-9(6-15(18)25)21(26,27)28/h1-8H.
What are the key properties of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione?
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione has a molecular weight of 455.29 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).