1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene

C13H18Br2 — CID 83142669

IUPAC1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene
SMILESCC(C)(C)C(CBr)Cc1cccc(Br)c1
InChIInChI=1S/C13H18Br2/c1-13(2,3)11(9-14)7-10-5-4-6-12(15)8-10/h4-6,8,11H,7,9H2,1-3H3
InChIKeyNUBDVEZGZXPQOI-UHFFFAOYSA-N
MW334.10 g/mol
LogP5.05
Rot. Bonds3

About 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene

1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene (PubChem CID 83142669) has the molecular formula C13H18Br2 and a molecular weight of 334.10 g/mol. Its IUPAC name is 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene
PubChem CID83142669
Molecular FormulaC13H18Br2
Molecular Weight334.10 g/mol
Exact Mass331.98
IUPAC Name1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene
SMILESCC(C)(C)C(CBr)Cc1cccc(Br)c1
InChIInChI=1S/C13H18Br2/c1-13(2,3)11(9-14)7-10-5-4-6-12(15)8-10/h4-6,8,11H,7,9H2,1-3H3
InChIKeyNUBDVEZGZXPQOI-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.10
LogP ≤ 55.05
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-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene
CID 63530904
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
1-bromo-3-(3-bromo-2-fluoropropyl)benzene
CID 122239684
1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
CID 143308934
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
CID 83141390
1-(3-bromophenyl)-4,4-dimethylpentan-2-ol
CID 63015862
1-(3-bromophenyl)-3-methoxy-3-methylbutan-2-amine
CID 79198468
5-(3-bromophenyl)-4-methylpentan-2-amine
CID 64719403
1-(3-bromophenyl)-5,5-dimethylhexan-2-amine
CID 62601843
1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
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-(bromomethyl)-3,3-dimethylbutyl]benzene?
The IUPAC name of 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene (CID 83142669) is 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene?
The canonical SMILES for 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene is CC(C)(C)C(CBr)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene?
The InChIKey is NUBDVEZGZXPQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2/c1-13(2,3)11(9-14)7-10-5-4-6-12(15)8-10/h4-6,8,11H,7,9H2,1-3H3.
What are the key properties of 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene?
1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene has a molecular weight of 334.10 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene is sourced from PubChem (CID 83142669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).