1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione

C13H11BrF2N2O3 — CID 115946681

IUPAC1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCC(C)C1C(=O)NC(=O)N(c2c(F)cc(F)cc2Br)C1=O
InChIInChI=1S/C13H11BrF2N2O3/c1-5(2)9-11(19)17-13(21)18(12(9)20)10-7(14)3-6(15)4-8(10)16/h3-5,9H,1-2H3,(H,17,19,21)
InChIKeySYIJAKLUMSTADF-UHFFFAOYSA-N
MW361.14 g/mol
LogP2.58
Rot. Bonds2

About 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione

1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 115946681) has the molecular formula C13H11BrF2N2O3 and a molecular weight of 361.14 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID115946681
Molecular FormulaC13H11BrF2N2O3
Molecular Weight361.14 g/mol
Exact Mass359.99
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCC(C)C1C(=O)NC(=O)N(c2c(F)cc(F)cc2Br)C1=O
InChIInChI=1S/C13H11BrF2N2O3/c1-5(2)9-11(19)17-13(21)18(12(9)20)10-7(14)3-6(15)4-8(10)16/h3-5,9H,1-2H3,(H,17,19,21)
InChIKeySYIJAKLUMSTADF-UHFFFAOYSA-N
XLogP2.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-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-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 115946681) is 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione is CC(C)C1C(=O)NC(=O)N(c2c(F)cc(F)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is SYIJAKLUMSTADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O3/c1-5(2)9-11(19)17-13(21)18(12(9)20)10-7(14)3-6(15)4-8(10)16/h3-5,9H,1-2H3,(H,17,19,21).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 361.14 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115946681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).