5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile

C14H9F3N4O2 — CID 15838444

IUPAC5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
SMILESCC1(C)NC(=O)N(c2cc(C#N)c(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H9F3N4O2/c1-13(2)11(22)21(12(23)20-13)8-3-7(5-18)9(6-19)10(4-8)14(15,16)17/h3-4H,1-2H3,(H,20,23)
InChIKeyRHQWHRQIFDZJKM-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.28
Rot. Bonds1

About 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile

5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile (PubChem CID 15838444) has the molecular formula C14H9F3N4O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
PubChem CID15838444
Molecular FormulaC14H9F3N4O2
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Name5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
SMILESCC1(C)NC(=O)N(c2cc(C#N)c(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H9F3N4O2/c1-13(2)11(22)21(12(23)20-13)8-3-7(5-18)9(6-19)10(4-8)14(15,16)17/h3-4H,1-2H3,(H,20,23)
InChIKeyRHQWHRQIFDZJKM-UHFFFAOYSA-N
XLogP2.28
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
CID 162676558
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 18704219
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
5,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 3054228
4-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235199
4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile
CID 53241215
4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448737
4-(8-methyl-2-methylidene-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139310735
1-[7-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]heptyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione;5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 160756691
5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155812405

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile (CID 15838444) is 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile is CC1(C)NC(=O)N(c2cc(C#N)c(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile?
The InChIKey is RHQWHRQIFDZJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2/c1-13(2)11(22)21(12(23)20-13)8-3-7(5-18)9(6-19)10(4-8)14(15,16)17/h3-4H,1-2H3,(H,20,23).
What are the key properties of 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile?
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile has a molecular weight of 322.25 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 15838444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).