2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C8H9F3N2O2 — CID 115773439

IUPAC2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)4-13-6(14)5-2-1-3-12(5)7(13)15/h5H,1-4H2
InChIKeyVEYOHRAEYMVLHI-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.98
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 115773439) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID115773439
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)4-13-6(14)5-2-1-3-12(5)7(13)15/h5H,1-4H2
InChIKeyVEYOHRAEYMVLHI-UHFFFAOYSA-N
XLogP0.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 115773439) is 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is VEYOHRAEYMVLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)4-13-6(14)5-2-1-3-12(5)7(13)15/h5H,1-4H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 222.17 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 115773439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).