1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C12H10ClFN2O3 — CID 107531960

IUPAC1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C12H10ClFN2O3/c1-12(2)9(17)15-11(19)16(10(12)18)8-5-6(14)3-4-7(8)13/h3-5H,1-2H3,(H,15,17,19)
InChIKeyKWKAXQGLEFYHIO-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.09
Rot. Bonds1

About 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 107531960) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID107531960
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Name1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C12H10ClFN2O3/c1-12(2)9(17)15-11(19)16(10(12)18)8-5-6(14)3-4-7(8)13/h3-5H,1-2H3,(H,15,17,19)
InChIKeyKWKAXQGLEFYHIO-UHFFFAOYSA-N
XLogP2.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.09
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
4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 115948815
1-(2,3-dichlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112599049
4-(2-chloro-5-fluorophenyl)piperazine-2,6-dione
CID 107531477
1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598230
3-(2,4-difluorophenyl)-5,5-dimethylimidazolidine-2,4-dione
CID 61265928
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112600474
1-(2-chloro-5-fluorophenyl)-3,3-diethylpiperazine-2,5-dione
CID 107531646
1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946553
1-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115947831
5-cyclopropyl-3-(2,5-dichlorophenyl)-5-methylimidazolidine-2,4-dione
CID 106702974

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 107531960) is 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(c2cc(F)ccc2Cl)C1=O.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KWKAXQGLEFYHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c1-12(2)9(17)15-11(19)16(10(12)18)8-5-6(14)3-4-7(8)13/h3-5H,1-2H3,(H,15,17,19).
What are the key properties of 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 284.67 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 107531960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).