5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C12H10F3N3O4 — CID 4493

IUPAC5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
InChIKeyXWXYUMMDTVBTOU-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.45
Rot. Bonds2

About 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 (PubChem CID 4493) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID4493
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
InChIKeyXWXYUMMDTVBTOU-UHFFFAOYSA-N
XLogP2.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Flutamide
CID 3397
5,5-Dimethyl-3-(alpha,alpha,alpha,4-tetrafluoro-3-tolyl)hydantoin
CID 129851
Hydantoin, 5,5-dimethyl-3-(alpha,alpha,alpha-trifluoro-m-tolyl)-
CID 3054079
4-Nitro-3-trifluoromethylacetanilide
CID 246769
4'-Nitro-2'-(trifluoromethyl)acetanilide
CID 540430
5,5-Dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 155546492
5,5-Dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 155553612
5,5-Dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 155564732
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7824132
1-[3,5-Bis(trifluoromethyl)phenyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-4-one
CID 121350780
1-[4-Fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione
CID 154491841
Hydantoin, 5,5-dimethyl-3-(p-nitrophenyl)-
CID 3054222

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 4493) is 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is XWXYUMMDTVBTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20).
What are the key properties of 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 has a molecular weight of 317.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 4493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).