1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene

C12H16Br2 — CID 63530904

IUPAC1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene
SMILESCC(C)(C)C(Br)Cc1cccc(Br)c1
InChIInChI=1S/C12H16Br2/c1-12(2,3)11(14)8-9-5-4-6-10(13)7-9/h4-7,11H,8H2,1-3H3
InChIKeyUSOLCNDSIAWJES-UHFFFAOYSA-N
MW320.07 g/mol
LogP4.80
Rot. Bonds2

About 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene

1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene (PubChem CID 63530904) has the molecular formula C12H16Br2 and a molecular weight of 320.07 g/mol. Its IUPAC name is 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene
PubChem CID63530904
Molecular FormulaC12H16Br2
Molecular Weight320.07 g/mol
Exact Mass317.96
IUPAC Name1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene
SMILESCC(C)(C)C(Br)Cc1cccc(Br)c1
InChIInChI=1S/C12H16Br2/c1-12(2,3)11(14)8-9-5-4-6-10(13)7-9/h4-7,11H,8H2,1-3H3
InChIKeyUSOLCNDSIAWJES-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.07
LogP ≤ 54.80
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

1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
CID 63543994
1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene
CID 83142669
1-(3-bromophenyl)-4,4-dimethylpentan-2-ol
CID 63015862
1-(3-bromophenyl)-3-methoxy-3-methylbutan-2-amine
CID 79198468
1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
CID 143308934
1-(3-bromophenyl)-5,5-dimethylhexan-2-amine
CID 62601843
1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene
CID 64718331
1-bromo-3-[2-bromo-2-(2,2,3,3-tetramethylcyclopropyl)ethyl]benzene
CID 66478431
2-[(3-bromophenyl)methyl]-5,5-dimethylhexan-1-ol
CID 66060363
1-(3-bromophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 116726195
[1-(3-bromophenyl)-3-methylhexan-2-yl]hydrazine
CID 105284586
2-benzyl-3-(3-bromophenyl)-N-tert-butylpropan-1-amine
CID 63496194

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene?
The IUPAC name of 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene (CID 63530904) is 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene.
What is the SMILES notation for 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene?
The canonical SMILES for 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene is CC(C)(C)C(Br)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene?
The InChIKey is USOLCNDSIAWJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2/c1-12(2,3)11(14)8-9-5-4-6-10(13)7-9/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene?
1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene has a molecular weight of 320.07 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene is sourced from PubChem (CID 63530904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).