4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C17H16F3N3O7 — CID 135157128

IUPAC4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESNCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N3O5.C2HF3O2/c16-6-7-23-10-3-1-2-8-12(10)15(22)18(14(8)21)9-4-5-11(19)17-13(9)20;3-2(4,5)1(6)7/h1-3,9H,4-7,16H2,(H,17,19,20);(H,6,7)
InChIKeyDUAAKOLNWVEWOW-UHFFFAOYSA-N
MW431.32 g/mol
LogP0.06
Rot. Bonds4

About 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 135157128) has the molecular formula C17H16F3N3O7 and a molecular weight of 431.32 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID135157128
Molecular FormulaC17H16F3N3O7
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESNCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N3O5.C2HF3O2/c16-6-7-23-10-3-1-2-8-12(10)15(22)18(14(8)21)9-4-5-11(19)17-13(9)20;3-2(4,5)1(6)7/h1-3,9H,4-7,16H2,(H,17,19,20);(H,6,7)
InChIKeyDUAAKOLNWVEWOW-UHFFFAOYSA-N
XLogP0.06
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155292143
4-[2-(2,6-diazaspiro[3.3]heptan-2-yl)ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762518
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 155292142
N-(4-aminobutyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 121410950
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 121411156
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
N-(8-aminooctyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 121411067
N-(5-aminopentyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 155982402
4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 146150393
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 138911350

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 135157128) is 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is NCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is DUAAKOLNWVEWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5.C2HF3O2/c16-6-7-23-10-3-1-2-8-12(10)15(22)18(14(8)21)9-4-5-11(19)17-13(9)20;3-2(4,5)1(6)7/h1-3,9H,4-7,16H2,(H,17,19,20);(H,6,7).
What are the key properties of 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 431.32 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135157128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).