[4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate

C17H15F3N4O6 — CID 156678549

About [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate

[4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 156678549) has the molecular formula C17H15F3N4O6 and a molecular weight of 428.32 g/mol. Its IUPAC name is [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate
• PubChem CID: 156678549
• Molecular Formula: C17H15F3N4O6
• Molecular Weight: 428.32 g/mol
• Exact Mass: 428.09
• IUPAC Name: [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate
• SMILES: NCCNc1c(OC(=O)C(F)(F)F)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C17H15F3N4O6/c18-17(19,20)16(29)30-9-3-1-7-11(12(9)22-6-5-21)15(28)24(14(7)27)8-2-4-10(25)23-13(8)26/h1,3,8,22H,2,4-6,21H2,(H,23,25,26)
• InChIKey: HJHKVFWZIHTTOB-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.32
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate (CID 156678549) is [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate is NCCNc1c(OC(=O)C(F)(F)F)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate?

The InChIKey is HJHKVFWZIHTTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O6/c18-17(19,20)16(29)30-9-3-1-7-11(12(9)22-6-5-21)15(28)24(14(7)27)8-2-4-10(25)23-13(8)26/h1,3,8,22H,2,4-6,21H2,(H,23,25,26).

What are the key properties of [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate?

[4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 428.32 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156678549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).