3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C19H12F6N2O4 — CID 168557169

IUPAC3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(F)cc2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)N1CCO
InChIInChI=1S/C19H12F6N2O4/c20-10-1-2-13(26-14-8-16(29)27(3-4-28)18(14)30)15(7-10)31-17-11(21)5-9(6-12(17)22)19(23,24)25/h1-2,5-8,26,28H,3-4H2
InChIKeyRVVCGFQFAPBHFB-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.57
Rot. Bonds6

About 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557169) has the molecular formula C19H12F6N2O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557169
Molecular FormulaC19H12F6N2O4
Molecular Weight446.30 g/mol
Exact Mass446.07
IUPAC Name3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(F)cc2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)N1CCO
InChIInChI=1S/C19H12F6N2O4/c20-10-1-2-13(26-14-8-16(29)27(3-4-28)18(14)30)15(7-10)31-17-11(21)5-9(6-12(17)22)19(23,24)25/h1-2,5-8,26,28H,3-4H2
InChIKeyRVVCGFQFAPBHFB-UHFFFAOYSA-N
XLogP3.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557169) is 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(F)cc2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)N1CCO.
What is the InChIKey of 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is RVVCGFQFAPBHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O4/c20-10-1-2-13(26-14-8-16(29)27(3-4-28)18(14)30)15(7-10)31-17-11(21)5-9(6-12(17)22)19(23,24)25/h1-2,5-8,26,28H,3-4H2.
What are the key properties of 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 446.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).