2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile

C14H11F4N3O2 — CID 162657022

IUPAC2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile
SMILESCC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1CC#N
InChIInChI=1S/C14H11F4N3O2/c1-13(2)11(22)21(12(23)20(13)6-5-19)8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7H,6H2,1-2H3
InChIKeyQZFVGPYRMVLLFY-UHFFFAOYSA-N
MW329.25 g/mol
LogP2.92
Rot. Bonds2

About 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile

2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile (PubChem CID 162657022) has the molecular formula C14H11F4N3O2 and a molecular weight of 329.25 g/mol. Its IUPAC name is 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile
PubChem CID162657022
Molecular FormulaC14H11F4N3O2
Molecular Weight329.25 g/mol
Exact Mass329.08
IUPAC Name2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile
SMILESCC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1CC#N
InChIInChI=1S/C14H11F4N3O2/c1-13(2)11(22)21(12(23)20(13)6-5-19)8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7H,6H2,1-2H3
InChIKeyQZFVGPYRMVLLFY-UHFFFAOYSA-N
XLogP2.92
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione
CID 59384224
1-[(2-amino-4-fluorophenyl)methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione
CID 58154385
1-[(2-amino-4-methoxyphenyl)methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione
CID 67233315
1-[(2-anilinophenyl)methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione
CID 25211634
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360653
1-(2-hydroxyethyl)-5,5-dimethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 143036897
4-[3-[(2-chlorophenyl)methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360660
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
1-[[4-fluoro-2-(4-methylbenzoyl)phenyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione;methyl formate
CID 143842938
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360663
1-[[4-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione
CID 58171755

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile (CID 162657022) is 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile is CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1CC#N.
What is the InChIKey of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile?
The InChIKey is QZFVGPYRMVLLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N3O2/c1-13(2)11(22)21(12(23)20(13)6-5-19)8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile?
2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile has a molecular weight of 329.25 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 162657022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).