2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride

C12H14BrClO — CID 117048084

IUPAC2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1cccc(Br)c1
InChIInChI=1S/C12H14BrClO/c1-8(2)12(3,11(14)15)9-5-4-6-10(13)7-9/h4-8H,1-3H3
InChIKeyJPVBDMGYPYVQGC-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.13
Rot. Bonds3

About 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride

2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride (PubChem CID 117048084) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride.

Molecular Properties

Compound Name2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
PubChem CID117048084
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1cccc(Br)c1
InChIInChI=1S/C12H14BrClO/c1-8(2)12(3,11(14)15)9-5-4-6-10(13)7-9/h4-8H,1-3H3
InChIKeyJPVBDMGYPYVQGC-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride
CID 117048087
3-(3-bromophenyl)-3-methylbutan-2-amine
CID 83693037
2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride
CID 117048074
2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119225762
2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
CID 115053064
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
1-bromo-3-(2-isocyanopropan-2-yl)benzene
CID 58883473
3-bromo-N-(3-hydroxy-2-methylbutan-2-yl)benzamide
CID 115884425
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
1-(3-bromophenyl)-1-(4-propan-2-ylphenyl)ethanol
CID 55187138
[2-(3-bromophenyl)-2,4,4-trimethylpentan-3-yl]-dimethylsilane
CID 137329878

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride?
The IUPAC name of 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride (CID 117048084) is 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride.
What is the SMILES notation for 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride?
The canonical SMILES for 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride is CC(C)C(C)(C(=O)Cl)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride?
The InChIKey is JPVBDMGYPYVQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-8(2)12(3,11(14)15)9-5-4-6-10(13)7-9/h4-8H,1-3H3.
What are the key properties of 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride?
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride has a molecular weight of 289.60 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride is sourced from PubChem (CID 117048084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).