4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile

C14H14FN3O2 — CID 78881629

IUPAC4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile
SMILESCC1(c2ccc(F)cc2)NC(=O)N(CCCC#N)C1=O
InChIInChI=1S/C14H14FN3O2/c1-14(10-4-6-11(15)7-5-10)12(19)18(13(20)17-14)9-3-2-8-16/h4-7H,2-3,9H2,1H3,(H,17,20)
InChIKeyJUYCOHRONYVRST-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.90
Rot. Bonds4

About 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile

4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile (PubChem CID 78881629) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile
PubChem CID78881629
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile
SMILESCC1(c2ccc(F)cc2)NC(=O)N(CCCC#N)C1=O
InChIInChI=1S/C14H14FN3O2/c1-14(10-4-6-11(15)7-5-10)12(19)18(13(20)17-14)9-3-2-8-16/h4-7H,2-3,9H2,1H3,(H,17,20)
InChIKeyJUYCOHRONYVRST-UHFFFAOYSA-N
XLogP1.90
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-cyanopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 78789441
4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
CID 40972073
3-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]propanenitrile
CID 95264677
4-[(4R)-1-(cyanomethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 41105372
(5R)-3-butyl-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 51932049
(5R)-5-[4-(difluoromethoxy)phenyl]-3-[2-(4-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 2443511
(5S)-5-[4-(difluoromethoxy)phenyl]-3-[2-(4-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 2443513
5-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)pentanenitrile
CID 60673570
5-(3,4-difluorophenyl)-5-methyl-3-propylimidazolidine-2,4-dione
CID 24523455
4-[(4S)-4-methyl-1-(2-methylsulfonylethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94180306
3-[2-(4-fluorophenyl)sulfanylethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 112774025
4-[(4R)-4-methyl-1-(2-methylsulfonylethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94180307

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile (CID 78881629) is 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile is CC1(c2ccc(F)cc2)NC(=O)N(CCCC#N)C1=O.
What is the InChIKey of 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile?
The InChIKey is JUYCOHRONYVRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-14(10-4-6-11(15)7-5-10)12(19)18(13(20)17-14)9-3-2-8-16/h4-7H,2-3,9H2,1H3,(H,17,20).
What are the key properties of 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile?
4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile has a molecular weight of 275.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]butanenitrile is sourced from PubChem (CID 78881629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).