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

C22H12F5NO3 — CID 168519660

IUPAC2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione
SMILESCc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H12F5NO3/c1-11-5-4-8-17(31-19-15(23)9-12(10-16(19)24)22(25,26)27)18(11)28-20(29)13-6-2-3-7-14(13)21(28)30/h2-10H,1H3
InChIKeyWBTJHLIGPMJZMP-UHFFFAOYSA-N
MW433.33 g/mol
LogP5.88
Rot. Bonds3

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

2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione (PubChem CID 168519660) has the molecular formula C22H12F5NO3 and a molecular weight of 433.33 g/mol. Its IUPAC name is 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione
PubChem CID168519660
Molecular FormulaC22H12F5NO3
Molecular Weight433.33 g/mol
Exact Mass433.07
IUPAC Name2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione
SMILESCc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H12F5NO3/c1-11-5-4-8-17(31-19-15(23)9-12(10-16(19)24)22(25,26)27)18(11)28-20(29)13-6-2-3-7-14(13)21(28)30/h2-10H,1H3
InChIKeyWBTJHLIGPMJZMP-UHFFFAOYSA-N
XLogP5.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.33
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione (CID 168519660) is 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione is Cc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione?
The InChIKey is WBTJHLIGPMJZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5NO3/c1-11-5-4-8-17(31-19-15(23)9-12(10-16(19)24)22(25,26)27)18(11)28-20(29)13-6-2-3-7-14(13)21(28)30/h2-10H,1H3.
What are the key properties of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione?
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione has a molecular weight of 433.33 g/mol, XLogP of 5.88, 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]-6-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).