1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione

C14H14BrFN2O3 — CID 115946553

IUPAC1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(c2ccc(F)cc2Br)C1=O
InChIInChI=1S/C14H14BrFN2O3/c1-3-14(4-2)11(19)17-13(21)18(12(14)20)10-6-5-8(16)7-9(10)15/h5-7H,3-4H2,1-2H3,(H,17,19,21)
InChIKeyAZJXWRFIKACOAM-UHFFFAOYSA-N
MW357.18 g/mol
LogP2.98
Rot. Bonds3

About 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione

1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 115946553) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID115946553
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Name1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(c2ccc(F)cc2Br)C1=O
InChIInChI=1S/C14H14BrFN2O3/c1-3-14(4-2)11(19)17-13(21)18(12(14)20)10-6-5-8(16)7-9(10)15/h5-7H,3-4H2,1-2H3,(H,17,19,21)
InChIKeyAZJXWRFIKACOAM-UHFFFAOYSA-N
XLogP2.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.98
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-bromo-4-fluorophenyl)imidazolidine-2,4,5-trione
CID 43153915
1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 103482058
1-(3,5-dimethylphenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115945944
2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 115945781
1-(2,5-difluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598953
1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107531960
1-(2-bromo-4-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione
CID 64962967
3-(2,4-difluorophenyl)-5,5-dimethylimidazolidine-2,4-dione
CID 61265928
1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 107640312
1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine
CID 64924108
2-(2-bromo-4-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43119457
8-(4-bromo-2-ethylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115948865

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 115946553) is 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(c2ccc(F)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is AZJXWRFIKACOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c1-3-14(4-2)11(19)17-13(21)18(12(14)20)10-6-5-8(16)7-9(10)15/h5-7H,3-4H2,1-2H3,(H,17,19,21).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 357.18 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115946553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).