1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione

C9H12F2N2O3 — CID 86794486

IUPAC1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione
SMILESCC(C)CN1C(=O)C(=O)N(CC(F)F)C1=O
InChIInChI=1S/C9H12F2N2O3/c1-5(2)3-12-7(14)8(15)13(9(12)16)4-6(10)11/h5-6H,3-4H2,1-2H3
InChIKeyNTOOLPOLYKEMJC-UHFFFAOYSA-N
MW234.20 g/mol
LogP0.70
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione

1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione (PubChem CID 86794486) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione
PubChem CID86794486
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Name1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione
SMILESCC(C)CN1C(=O)C(=O)N(CC(F)F)C1=O
InChIInChI=1S/C9H12F2N2O3/c1-5(2)3-12-7(14)8(15)13(9(12)16)4-6(10)11/h5-6H,3-4H2,1-2H3
InChIKeyNTOOLPOLYKEMJC-UHFFFAOYSA-N
XLogP0.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione (CID 86794486) is 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione is CC(C)CN1C(=O)C(=O)N(CC(F)F)C1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The InChIKey is NTOOLPOLYKEMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3/c1-5(2)3-12-7(14)8(15)13(9(12)16)4-6(10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione has a molecular weight of 234.20 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 86794486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).