2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one

C13H15Br3O — CID 55195228

IUPAC2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1c(Br)cc(C)cc1Br
InChIInChI=1S/C13H15Br3O/c1-3-4-13(17)12(16)7-9-10(14)5-8(2)6-11(9)15/h5-6,12H,3-4,7H2,1-2H3
InChIKeyLSHLWVKDWQUFDW-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.20
Rot. Bonds5

About 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one

2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one (PubChem CID 55195228) has the molecular formula C13H15Br3O and a molecular weight of 426.97 g/mol. Its IUPAC name is 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one
PubChem CID55195228
Molecular FormulaC13H15Br3O
Molecular Weight426.97 g/mol
Exact Mass423.87
IUPAC Name2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1c(Br)cc(C)cc1Br
InChIInChI=1S/C13H15Br3O/c1-3-4-13(17)12(16)7-9-10(14)5-8(2)6-11(9)15/h5-6,12H,3-4,7H2,1-2H3
InChIKeyLSHLWVKDWQUFDW-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-1-(2-bromo-6-chloro-4-fluorophenyl)hexan-3-one
CID 107616979
2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one
CID 66248813
2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
CID 65436247
2-bromo-1-(3,5-difluorophenyl)hexan-3-one
CID 62393901
(3R)-3-bromoheptan-4-one
CID 86325268
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
CID 114043605
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
2-bromo-1-(2-bromo-4,6-difluorophenyl)pentan-3-one
CID 62395711
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
2-bromo-1-(2,5-difluorophenyl)hexan-3-one
CID 62395008
2-bromo-1-(3-bromo-5-methylphenyl)pentan-3-one
CID 107579197
2-chloro-3-(2,6-dibromo-4-methylphenyl)propanal
CID 62393738

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one?
The IUPAC name of 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one (CID 55195228) is 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one.
What is the SMILES notation for 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one?
The canonical SMILES for 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one is CCCC(=O)C(Br)Cc1c(Br)cc(C)cc1Br.
What is the InChIKey of 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one?
The InChIKey is LSHLWVKDWQUFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3O/c1-3-4-13(17)12(16)7-9-10(14)5-8(2)6-11(9)15/h5-6,12H,3-4,7H2,1-2H3.
What are the key properties of 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one?
2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one has a molecular weight of 426.97 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one is sourced from PubChem (CID 55195228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).