1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene

C13H18BrCl — CID 115484786

IUPAC1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Br)C(C)(C)C)cc1C
InChIInChI=1S/C13H18BrCl/c1-8-6-10(11(15)7-9(8)2)12(14)13(3,4)5/h6-7,12H,1-5H3
InChIKeyWUIMRHQVUNUKSO-UHFFFAOYSA-N
MW289.64 g/mol
LogP5.44
Rot. Bonds1

About 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene

1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene (PubChem CID 115484786) has the molecular formula C13H18BrCl and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene
PubChem CID115484786
Molecular FormulaC13H18BrCl
Molecular Weight289.64 g/mol
Exact Mass288.03
IUPAC Name1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Br)C(C)(C)C)cc1C
InChIInChI=1S/C13H18BrCl/c1-8-6-10(11(15)7-9(8)2)12(14)13(3,4)5/h6-7,12H,1-5H3
InChIKeyWUIMRHQVUNUKSO-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene
CID 115484917
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319646
1-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319689
1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319692
2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
CID 114021686
2-(1-bromo-2,2-dimethylpropyl)-1,4-dimethylbenzene
CID 63442067
1-[bromo-(3-bromo-2-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113403111
1-[bromo-(2-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484808
1-[bromo-(3-bromo-5-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 107959104
1-(1-bromo-2,2-dimethylpropyl)-4-chloronaphthalene
CID 79597822
1-(2-chloro-4,5-dimethylphenyl)-2,2,2-trifluoro-N-methylethanamine
CID 115483827
1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319679

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene?
The IUPAC name of 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene (CID 115484786) is 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene.
What is the SMILES notation for 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene?
The canonical SMILES for 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene is Cc1cc(Cl)c(C(Br)C(C)(C)C)cc1C.
What is the InChIKey of 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene?
The InChIKey is WUIMRHQVUNUKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl/c1-8-6-10(11(15)7-9(8)2)12(14)13(3,4)5/h6-7,12H,1-5H3.
What are the key properties of 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene?
1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene has a molecular weight of 289.64 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene is sourced from PubChem (CID 115484786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).