2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile

C13H8F3N3O3 — CID 3711774

IUPAC2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile
SMILESN#CCN1C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H8F3N3O3/c14-13(15,16)9-3-1-2-8(6-9)7-19-11(21)10(20)18(5-4-17)12(19)22/h1-3,6H,5,7H2
InChIKeyWTPPJIFSLBHRJD-UHFFFAOYSA-N
MW311.22 g/mol
LogP1.52
Rot. Bonds3

About 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile

2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile (PubChem CID 3711774) has the molecular formula C13H8F3N3O3 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile
PubChem CID3711774
Molecular FormulaC13H8F3N3O3
Molecular Weight311.22 g/mol
Exact Mass311.05
IUPAC Name2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile
SMILESN#CCN1C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H8F3N3O3/c14-13(15,16)9-3-1-2-8(6-9)7-19-11(21)10(20)18(5-4-17)12(19)22/h1-3,6H,5,7H2
InChIKeyWTPPJIFSLBHRJD-UHFFFAOYSA-N
XLogP1.52
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile (CID 3711774) is 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile is N#CCN1C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile?
The InChIKey is WTPPJIFSLBHRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3/c14-13(15,16)9-3-1-2-8(6-9)7-19-11(21)10(20)18(5-4-17)12(19)22/h1-3,6H,5,7H2.
What are the key properties of 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile?
2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile has a molecular weight of 311.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,5-trioxo-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 3711774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).