1-(2-bromo-4-methylhexyl)-4-chlorobenzene

C13H18BrCl — CID 114876742

IUPAC1-(2-bromo-4-methylhexyl)-4-chlorobenzene
SMILESCCC(C)CC(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18BrCl/c1-3-10(2)8-12(14)9-11-4-6-13(15)7-5-11/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyYVWHCSOVZZQUJJ-UHFFFAOYSA-N
MW289.64 g/mol
LogP5.08
Rot. Bonds5

About 1-(2-bromo-4-methylhexyl)-4-chlorobenzene

1-(2-bromo-4-methylhexyl)-4-chlorobenzene (PubChem CID 114876742) has the molecular formula C13H18BrCl and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-(2-bromo-4-methylhexyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-4-methylhexyl)-4-chlorobenzene
PubChem CID114876742
Molecular FormulaC13H18BrCl
Molecular Weight289.64 g/mol
Exact Mass288.03
IUPAC Name1-(2-bromo-4-methylhexyl)-4-chlorobenzene
SMILESCCC(C)CC(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18BrCl/c1-3-10(2)8-12(14)9-11-4-6-13(15)7-5-11/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyYVWHCSOVZZQUJJ-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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-(4-chlorophenyl)-4-methylhexan-2-ol
CID 62607986
1-(2-bromo-3-methylpentyl)-4-chlorobenzene
CID 63543295
1-(2-bromo-4,4-dimethylpentyl)-4-chlorobenzene
CID 63543129
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylbutan-1-amine
CID 43677577
1-(3-bromopentyl)-4-chlorobenzene
CID 63470473
(2R)-1-(4-chlorophenyl)-N,N-dimethylpropan-2-amine
CID 59871381
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
1-(4-chlorophenyl)propan-2-amine
CID 3127
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
1-(4-bromophenyl)-N,4-dimethylhexan-2-amine
CID 62602616
2-bromo-1-(4-chlorophenyl)pentan-3-one
CID 62396030
4-chloro-N-(5-methylheptan-3-yl)aniline
CID 43109712

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylhexyl)-4-chlorobenzene?
The IUPAC name of 1-(2-bromo-4-methylhexyl)-4-chlorobenzene (CID 114876742) is 1-(2-bromo-4-methylhexyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-4-methylhexyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-bromo-4-methylhexyl)-4-chlorobenzene is CCC(C)CC(Br)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-bromo-4-methylhexyl)-4-chlorobenzene?
The InChIKey is YVWHCSOVZZQUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl/c1-3-10(2)8-12(14)9-11-4-6-13(15)7-5-11/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylhexyl)-4-chlorobenzene?
1-(2-bromo-4-methylhexyl)-4-chlorobenzene has a molecular weight of 289.64 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylhexyl)-4-chlorobenzene is sourced from PubChem (CID 114876742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).