1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)

C21H16F12N2O11 — CID 175983358

IUPAC1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1c2ccccc2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C13H12N2O3.4C2HF3O2/c16-11-6-3-7-12(17)15(11)14-8-9-4-1-2-5-10(9)13(14)18;4*3-2(4,5)1(6)7/h1-2,4-5H,3,6-8H2;4*(H,6,7)
InChIKeyHYYDKLFVDPHAFY-UHFFFAOYSA-N
MW700.34 g/mol
LogP3.63
Rot. Bonds1

About 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)

1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 175983358) has the molecular formula C21H16F12N2O11 and a molecular weight of 700.34 g/mol. Its IUPAC name is 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID175983358
Molecular FormulaC21H16F12N2O11
Molecular Weight700.34 g/mol
Exact Mass700.06
IUPAC Name1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1c2ccccc2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C13H12N2O3.4C2HF3O2/c16-11-6-3-7-12(17)15(11)14-8-9-4-1-2-5-10(9)13(14)18;4*3-2(4,5)1(6)7/h1-2,4-5H,3,6-8H2;4*(H,6,7)
InChIKeyHYYDKLFVDPHAFY-UHFFFAOYSA-N
XLogP3.63
TPSA206.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.34
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) (CID 175983358) is 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1c2ccccc2CN1N1C(=O)CCCC1=O.
What is the InChIKey of 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is HYYDKLFVDPHAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3.4C2HF3O2/c16-11-6-3-7-12(17)15(11)14-8-9-4-1-2-5-10(9)13(14)18;4*3-2(4,5)1(6)7/h1-2,4-5H,3,6-8H2;4*(H,6,7).
What are the key properties of 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?
1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 700.34 g/mol, XLogP of 3.63, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175983358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).