1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one

C12H14BrClO — CID 146011121

IUPAC1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one
SMILESCCC(Cl)C(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C12H14BrClO/c1-4-10(14)12(15)11-7(2)5-9(13)6-8(11)3/h5-6,10H,4H2,1-3H3
InChIKeyDXEDJCTUFZSMIV-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.27
Rot. Bonds3

About 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one

1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one (PubChem CID 146011121) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one
PubChem CID146011121
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one
SMILESCCC(Cl)C(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C12H14BrClO/c1-4-10(14)12(15)11-7(2)5-9(13)6-8(11)3/h5-6,10H,4H2,1-3H3
InChIKeyDXEDJCTUFZSMIV-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one (CID 146011121) is 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one is CCC(Cl)C(=O)c1c(C)cc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one?
The InChIKey is DXEDJCTUFZSMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-4-10(14)12(15)11-7(2)5-9(13)6-8(11)3/h5-6,10H,4H2,1-3H3.
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one?
1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one has a molecular weight of 289.60 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one is sourced from PubChem (CID 146011121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).