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

C13H12F2N2O3 — CID 115945757

IUPAC1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C13H12F2N2O3/c1-2-3-8-11(18)16-13(20)17(12(8)19)7-4-5-9(14)10(15)6-7/h4-6,8H,2-3H2,1H3,(H,16,18,20)
InChIKeyTZOPIXBPBXFTKD-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.96
Rot. Bonds3

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

1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 115945757) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID115945757
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C13H12F2N2O3/c1-2-3-8-11(18)16-13(20)17(12(8)19)7-4-5-9(14)10(15)6-7/h4-6,8H,2-3H2,1H3,(H,16,18,20)
InChIKeyTZOPIXBPBXFTKD-UHFFFAOYSA-N
XLogP1.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 115945757) is 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is TZOPIXBPBXFTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-2-3-8-11(18)16-13(20)17(12(8)19)7-4-5-9(14)10(15)6-7/h4-6,8H,2-3H2,1H3,(H,16,18,20).
What are the key properties of 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 282.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115945757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).