(2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate

C7H9F3N2O4 — CID 112758593

IUPAC(2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]C1CCC(=O)NC1=O
InChIInChI=1S/C5H8N2O2.C2HF3O2/c6-3-1-2-4(8)7-5(3)9;3-2(4,5)1(6)7/h3H,1-2,6H2,(H,7,8,9);(H,6,7)
InChIKeyIOLMYDDAHXTLLS-UHFFFAOYSA-N
MW242.15 g/mol
LogP-2.67
Rot. Bonds

About (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate

(2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate (PubChem CID 112758593) has the molecular formula C7H9F3N2O4 and a molecular weight of 242.15 g/mol. Its IUPAC name is (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate
PubChem CID112758593
Molecular FormulaC7H9F3N2O4
Molecular Weight242.15 g/mol
Exact Mass242.05
IUPAC Name(2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]C1CCC(=O)NC1=O
InChIInChI=1S/C5H8N2O2.C2HF3O2/c6-3-1-2-4(8)7-5(3)9;3-2(4,5)1(6)7/h3H,1-2,6H2,(H,7,8,9);(H,6,7)
InChIKeyIOLMYDDAHXTLLS-UHFFFAOYSA-N
XLogP-2.67
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
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 (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate (CID 112758593) is (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]C1CCC(=O)NC1=O.
What is the InChIKey of (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate?
The InChIKey is IOLMYDDAHXTLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2.C2HF3O2/c6-3-1-2-4(8)7-5(3)9;3-2(4,5)1(6)7/h3H,1-2,6H2,(H,7,8,9);(H,6,7).
What are the key properties of (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate?
(2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate has a molecular weight of 242.15 g/mol, XLogP of -2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxopiperidin-3-yl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 112758593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).