(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate

C12H8F3NO4 — CID 98464277

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)8-3-1-2-7(6-8)11(19)20-16-9(17)4-5-10(16)18/h1-3,6H,4-5H2
InChIKeyVWCQADUCJYEHBA-UHFFFAOYSA-N
MW287.19 g/mol
LogP1.93
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate

(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate (PubChem CID 98464277) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate
PubChem CID98464277
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)8-3-1-2-7(6-8)11(19)20-16-9(17)4-5-10(16)18/h1-3,6H,4-5H2
InChIKeyVWCQADUCJYEHBA-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate (CID 98464277) is (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate is O=C(ON1C(=O)CCC1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate?
The InChIKey is VWCQADUCJYEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c13-12(14,15)8-3-1-2-7(6-8)11(19)20-16-9(17)4-5-10(16)18/h1-3,6H,4-5H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate has a molecular weight of 287.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 98464277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).