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

C13H12ClFN2O3 — CID 107371233

IUPAC1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C13H12ClFN2O3/c1-2-3-10-11(18)16-13(20)17(12(10)19)9-5-7(14)4-8(15)6-9/h4-6,10H,2-3H2,1H3,(H,16,18,20)
InChIKeyINEXYTFOSFUZKJ-UHFFFAOYSA-N
MW298.70 g/mol
LogP2.48
Rot. Bonds3

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

1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 107371233) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID107371233
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Name1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C13H12ClFN2O3/c1-2-3-10-11(18)16-13(20)17(12(10)19)9-5-7(14)4-8(15)6-9/h4-6,10H,2-3H2,1H3,(H,16,18,20)
InChIKeyINEXYTFOSFUZKJ-UHFFFAOYSA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 107371233) is 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(c2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is INEXYTFOSFUZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/c1-2-3-10-11(18)16-13(20)17(12(10)19)9-5-7(14)4-8(15)6-9/h4-6,10H,2-3H2,1H3,(H,16,18,20).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 298.70 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 107371233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).