3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile

C13H12FN3O2 — CID 107119968

IUPAC3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC1(C)C(=O)NC(=O)N1Cc1cccc(C#N)c1F
InChIInChI=1S/C13H12FN3O2/c1-13(2)11(18)16-12(19)17(13)7-9-5-3-4-8(6-15)10(9)14/h3-5H,7H2,1-2H3,(H,16,18,19)
InChIKeySWSQQPZXEUWFOI-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.53
Rot. Bonds2

About 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile

3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107119968) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID107119968
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC1(C)C(=O)NC(=O)N1Cc1cccc(C#N)c1F
InChIInChI=1S/C13H12FN3O2/c1-13(2)11(18)16-12(19)17(13)7-9-5-3-4-8(6-15)10(9)14/h3-5H,7H2,1-2H3,(H,16,18,19)
InChIKeySWSQQPZXEUWFOI-UHFFFAOYSA-N
XLogP1.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.53
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-[(2-chloro-3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 112654479
2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 103912262
2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile
CID 107115055
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
CID 102862934
2-fluoro-3-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 107119035
1-[(2,3-difluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 64880676
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
CID 107115077
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 113350292
3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107115073
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile (CID 107119968) is 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile is CC1(C)C(=O)NC(=O)N1Cc1cccc(C#N)c1F.
What is the InChIKey of 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is SWSQQPZXEUWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-13(2)11(18)16-12(19)17(13)7-9-5-3-4-8(6-15)10(9)14/h3-5H,7H2,1-2H3,(H,16,18,19).
What are the key properties of 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 261.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107119968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).