4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C13H10F3N3O2 — CID 11162285

IUPAC4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)
InChIKeyCYCKLVAQENOQPG-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.41
Rot. Bonds1

About 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 11162285) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID11162285
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)
InChIKeyCYCKLVAQENOQPG-UHFFFAOYSA-N
XLogP2.41
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.41
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

4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 18704219
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 15838444
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
CID 162676558
4-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235199
4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448737
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134374743
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143197583

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 11162285) is 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is CC1(C)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CYCKLVAQENOQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21).
What are the key properties of 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 297.24 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11162285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).