1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene

C13H18BrCl — CID 63543129

IUPAC1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene
SMILESCC(C)(C)CC(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18BrCl/c1-13(2,3)9-11(14)8-10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3
InChIKeySMJSOPBEYQTHEA-UHFFFAOYSA-N
MW289.64 g/mol
LogP5.08
Rot. Bonds3

About 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene

1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene (PubChem CID 63543129) has the molecular formula C13H18BrCl and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene
PubChem CID63543129
Molecular FormulaC13H18BrCl
Molecular Weight289.64 g/mol
Exact Mass288.03
IUPAC Name1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene
SMILESCC(C)(C)CC(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18BrCl/c1-13(2,3)9-11(14)8-10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3
InChIKeySMJSOPBEYQTHEA-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.64
LogP ≤ 55.08
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-4-methylhexyl)-4-chlorobenzene
CID 114876742
1-(4-chlorophenyl)-N,6,6-trimethylheptan-2-amine
CID 114209914
1-(2-bromo-3-methylpentyl)-4-chlorobenzene
CID 63543295
1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene
CID 63470847
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
1-(4-chlorophenyl)propan-2-amine
CID 3127
1-chloro-4-[1-chloro-2-(4-chlorophenyl)ethyl]benzene
CID 529342
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
2-bromo-1-(4-chlorophenyl)pentan-3-one
CID 62396030
1-(4-chlorophenyl)-3,3-dimethylbutan-1-amine
CID 43184844
1-[1-bromo-3-(4-tert-butylphenyl)propan-2-yl]-4-chlorobenzene
CID 79433622
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene?
The IUPAC name of 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene (CID 63543129) is 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene is CC(C)(C)CC(Br)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene?
The InChIKey is SMJSOPBEYQTHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl/c1-13(2,3)9-11(14)8-10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene?
1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene has a molecular weight of 289.64 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene is sourced from PubChem (CID 63543129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).