1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene

C13H17BrCl2 — CID 83142051

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene
SMILESCC(C)(C)C(CBr)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17BrCl2/c1-13(2,3)10(8-14)6-9-4-5-11(15)7-12(9)16/h4-5,7,10H,6,8H2,1-3H3
InChIKeyOYZAGTNEKZVXHN-UHFFFAOYSA-N
MW324.09 g/mol
LogP5.59
Rot. Bonds3

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene

1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene (PubChem CID 83142051) has the molecular formula C13H17BrCl2 and a molecular weight of 324.09 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene
PubChem CID83142051
Molecular FormulaC13H17BrCl2
Molecular Weight324.09 g/mol
Exact Mass321.99
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene
SMILESCC(C)(C)C(CBr)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17BrCl2/c1-13(2,3)10(8-14)6-9-4-5-11(15)7-12(9)16/h4-5,7,10H,6,8H2,1-3H3
InChIKeyOYZAGTNEKZVXHN-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.09
LogP ≤ 55.59
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

2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83138820
1-(2,4-dichlorophenyl)-3,3-dimethylbutan-2-amine
CID 62395202
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 13034852
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
CID 83143186
2-[(2,4-dichlorophenyl)methyl]-3-methylbutan-1-ol
CID 66059189
1-(2,4-dichlorophenyl)-3,3-dimethylpentan-2-amine
CID 115840191
1,3-bis(2,4-dichlorophenyl)propan-2-ol
CID 63410533
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
CID 83141390
1-(2,4-dichlorophenyl)-3-methoxy-3-methylbutan-2-amine
CID 79197770
1-(2-tert-butylphenyl)-2-(2,4-dichlorophenyl)ethanol
CID 115785100
1-[3-bromo-2-(3-methylphenyl)propyl]-2,4-dichlorobenzene
CID 79423428
3-(2,4-dichlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 62963527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene (CID 83142051) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene is CC(C)(C)C(CBr)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene?
The InChIKey is OYZAGTNEKZVXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2/c1-13(2,3)10(8-14)6-9-4-5-11(15)7-12(9)16/h4-5,7,10H,6,8H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene has a molecular weight of 324.09 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene is sourced from PubChem (CID 83142051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).