3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C14H12F4N2O4 — CID 168558387

IUPAC3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOc1c(NC2=CC(=O)N(CCO)C2=O)cc(F)cc1C(F)(F)F
InChIInChI=1S/C14H12F4N2O4/c1-24-12-8(14(16,17)18)4-7(15)5-9(12)19-10-6-11(22)20(2-3-21)13(10)23/h4-6,19,21H,2-3H2,1H3
InChIKeySIIGVTWQNGNEGI-UHFFFAOYSA-N
MW348.25 g/mol
LogP1.51
Rot. Bonds5

About 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558387) has the molecular formula C14H12F4N2O4 and a molecular weight of 348.25 g/mol. Its IUPAC name is 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558387
Molecular FormulaC14H12F4N2O4
Molecular Weight348.25 g/mol
Exact Mass348.07
IUPAC Name3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOc1c(NC2=CC(=O)N(CCO)C2=O)cc(F)cc1C(F)(F)F
InChIInChI=1S/C14H12F4N2O4/c1-24-12-8(14(16,17)18)4-7(15)5-9(12)19-10-6-11(22)20(2-3-21)13(10)23/h4-6,19,21H,2-3H2,1H3
InChIKeySIIGVTWQNGNEGI-UHFFFAOYSA-N
XLogP1.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
CID 168557897
3-[4-fluoro-3-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560346
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
3-[5-fluoro-2-(4-methoxyphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559093
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 168560293
3-[5-fluoro-2-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559194
3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557169
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4,5-dimethoxybenzamide
CID 168558384
3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557525
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558387) is 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is COc1c(NC2=CC(=O)N(CCO)C2=O)cc(F)cc1C(F)(F)F.
What is the InChIKey of 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is SIIGVTWQNGNEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O4/c1-24-12-8(14(16,17)18)4-7(15)5-9(12)19-10-6-11(22)20(2-3-21)13(10)23/h4-6,19,21H,2-3H2,1H3.
What are the key properties of 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 348.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).