2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene

C13H17BrCl2 — CID 64718339

IUPAC2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene
SMILESCC(Br)CC(C)(C)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H17BrCl2/c1-9(14)7-13(2,3)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyIGKKRQWBHRRAKZ-UHFFFAOYSA-N
MW324.09 g/mol
LogP5.74
Rot. Bonds4

About 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene

2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene (PubChem CID 64718339) has the molecular formula C13H17BrCl2 and a molecular weight of 324.09 g/mol. Its IUPAC name is 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene
PubChem CID64718339
Molecular FormulaC13H17BrCl2
Molecular Weight324.09 g/mol
Exact Mass321.99
IUPAC Name2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene
SMILESCC(Br)CC(C)(C)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H17BrCl2/c1-9(14)7-13(2,3)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyIGKKRQWBHRRAKZ-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.09
LogP ≤ 55.74
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-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739420
2-(4-bromopentyl)-1,3-dichlorobenzene
CID 64509594
2-[(2,6-dichlorophenyl)methyl]-N,2,3-trimethylbutan-1-amine
CID 83159201
1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene
CID 64718125
2-[2-(bromomethyl)-2-ethylbutyl]-1,3-dichlorobenzene
CID 66048495
2-(4-bromo-2-chlorophenyl)-1-(2,6-dichlorophenyl)propan-2-ol
CID 82779284
2-(4-bromo-2-methylpentyl)-1-chloro-3-fluorobenzene
CID 64720594
2-[(2,6-dichlorophenyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566590
(5-bromo-3,3-dimethylhexyl)benzene
CID 64718338
1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
CID 118259234
2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene
CID 79453631
1-(2,6-dichlorophenyl)-3-methoxy-2-methylpropan-2-amine
CID 62622775

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene?
The IUPAC name of 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene (CID 64718339) is 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene.
What is the SMILES notation for 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene?
The canonical SMILES for 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene is CC(Br)CC(C)(C)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene?
The InChIKey is IGKKRQWBHRRAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2/c1-9(14)7-13(2,3)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene?
2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene has a molecular weight of 324.09 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene is sourced from PubChem (CID 64718339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).