1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione

C13H11F3N2O3 — CID 25174724

IUPAC1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)CC(=O)N(CC(F)(F)F)C2=O)cc1
InChIInChI=1S/C13H11F3N2O3/c1-8-2-4-9(5-3-8)18-11(20)6-10(19)17(12(18)21)7-13(14,15)16/h2-5H,6-7H2,1H3
InChIKeyNXFSMUBOROONIU-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.24
Rot. Bonds2

About 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione

1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 25174724) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione
PubChem CID25174724
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)CC(=O)N(CC(F)(F)F)C2=O)cc1
InChIInChI=1S/C13H11F3N2O3/c1-8-2-4-9(5-3-8)18-11(20)6-10(19)17(12(18)21)7-13(14,15)16/h2-5H,6-7H2,1H3
InChIKeyNXFSMUBOROONIU-UHFFFAOYSA-N
XLogP2.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 69445322
1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 20607089
1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione
CID 59648904
1-[3,3-difluoro-3-(4-methylphenyl)propyl]-3-[3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]-1,3-diazinane-2,4,6-trione
CID 88572297
1,3-bis(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 155023000
5-methyl-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 142829685
3-(3-methylphenyl)-1-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 79266137
1-ethyl-3-(4-methylphenyl)-1,3-diazinane-2,4-dione
CID 62329323
(3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 175653564
3-(4-methylphenyl)-1-(2-methylpropyl)imidazolidine-2,4-dione
CID 63064185
3-(4-methylphenyl)-1-prop-2-ynylimidazolidine-2,4-dione
CID 79286716
1-(4-methylphenyl)piperazine-2,6-dione
CID 82112672

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione (CID 25174724) is 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)CC(=O)N(CC(F)(F)F)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NXFSMUBOROONIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-8-2-4-9(5-3-8)18-11(20)6-10(19)17(12(18)21)7-13(14,15)16/h2-5H,6-7H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione?
1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 300.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 25174724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).