1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C13H13FN2O3 — CID 112600474

IUPAC1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2C(=O)NC(=O)C(C)(C)C2=O)ccc1F
InChIInChI=1S/C13H13FN2O3/c1-7-6-8(4-5-9(7)14)16-11(18)13(2,3)10(17)15-12(16)19/h4-6H,1-3H3,(H,15,17,19)
InChIKeyWKQNYNLAVHBGKN-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.74
Rot. Bonds1

About 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 112600474) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID112600474
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2C(=O)NC(=O)C(C)(C)C2=O)ccc1F
InChIInChI=1S/C13H13FN2O3/c1-7-6-8(4-5-9(7)14)16-11(18)13(2,3)10(17)15-12(16)19/h4-6H,1-3H3,(H,15,17,19)
InChIKeyWKQNYNLAVHBGKN-UHFFFAOYSA-N
XLogP1.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.74
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-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598230
5,5-dimethyl-1-(6-methyl-3-pyridinyl)-1,3-diazinane-2,4,6-trione
CID 112601337
1-(2,5-difluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598953
5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598849
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107802173
7-(3-chloro-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599086
7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 104782111
7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112598960
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
CID 162676558
1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107531960
9-(4-bromo-3-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115946332

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 112600474) is 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is Cc1cc(N2C(=O)NC(=O)C(C)(C)C2=O)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WKQNYNLAVHBGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-7-6-8(4-5-9(7)14)16-11(18)13(2,3)10(17)15-12(16)19/h4-6H,1-3H3,(H,15,17,19).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 264.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112600474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).