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'}

Analyze 1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-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-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 146005576
2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one
CID 82121115
2-chloro-1-(2-methylnaphthalen-1-yl)butan-1-one
CID 146007450
1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone
CID 177064336
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455
1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one
CID 130137103
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
methyl 4-bromo-2-ethoxy-6-methylbenzoate
CID 133063068
2-ethyl-4-methyl-1-(2,4,6-trimethylphenyl)pentan-1-one
CID 174440509
methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126

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).