1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C13H12F2N2O3 — CID 115947831

IUPAC1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(Cc2ccc(F)cc2F)C1=O
InChIInChI=1S/C13H12F2N2O3/c1-13(2)10(18)16-12(20)17(11(13)19)6-7-3-4-8(14)5-9(7)15/h3-5H,6H2,1-2H3,(H,16,18,20)
InChIKeyYMSNOMZAVBGJEW-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.57
Rot. Bonds2

About 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 115947831) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID115947831
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(Cc2ccc(F)cc2F)C1=O
InChIInChI=1S/C13H12F2N2O3/c1-13(2)10(18)16-12(20)17(11(13)19)6-7-3-4-8(14)5-9(7)15/h3-5H,6H2,1-2H3,(H,16,18,20)
InChIKeyYMSNOMZAVBGJEW-UHFFFAOYSA-N
XLogP1.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598953
3-[(4-bromo-2-fluorophenyl)methyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 55374656
1-[(4-ethylphenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 106901068
2-[(2,4-difluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 13192579
1-[(2,4-difluorophenyl)methyl]-2,5-dimethylpyrrole
CID 19986378
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 64765381
3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 79785335
1-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 77073122
5-(2-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 56520242
(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7171098
(5R)-5-(2,5-difluorophenyl)-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 7562098
1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107531960

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 115947831) is 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(Cc2ccc(F)cc2F)C1=O.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YMSNOMZAVBGJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-13(2)10(18)16-12(20)17(11(13)19)6-7-3-4-8(14)5-9(7)15/h3-5H,6H2,1-2H3,(H,16,18,20).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 282.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115947831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).