5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile

C15H16FN3O2 — CID 107887891

IUPAC5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCCC1(CC)C(=O)NC(=O)N1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H16FN3O2/c1-3-15(4-2)13(20)18-14(21)19(15)9-10-5-6-12(16)11(7-10)8-17/h5-7H,3-4,9H2,1-2H3,(H,18,20,21)
InChIKeyUHLOGUKXVYODTR-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.31
Rot. Bonds4

About 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile

5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107887891) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID107887891
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCCC1(CC)C(=O)NC(=O)N1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H16FN3O2/c1-3-15(4-2)13(20)18-14(21)19(15)9-10-5-6-12(16)11(7-10)8-17/h5-7H,3-4,9H2,1-2H3,(H,18,20,21)
InChIKeyUHLOGUKXVYODTR-UHFFFAOYSA-N
XLogP2.31
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-5,5-diethylimidazolidine-2,4-dione
CID 82923931
2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909174
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
5-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881941
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 107881999
5,5-diethyl-1-[(5-fluoro-2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 105375384
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880877
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
CID 107880903
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188

Frequently Asked Questions

What is the IUPAC name of 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile (CID 107887891) is 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile is CCC1(CC)C(=O)NC(=O)N1Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is UHLOGUKXVYODTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-3-15(4-2)13(20)18-14(21)19(15)9-10-5-6-12(16)11(7-10)8-17/h5-7H,3-4,9H2,1-2H3,(H,18,20,21).
What are the key properties of 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 289.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107887891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).