1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene

C12H16BrCl — CID 64718125

IUPAC1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene
SMILESCC(Br)CC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C12H16BrCl/c1-9(13)8-12(2,3)10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3
InChIKeyIXYMRKXBPUCAOD-UHFFFAOYSA-N
MW275.62 g/mol
LogP4.79
Rot. Bonds3

About 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene

1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene (PubChem CID 64718125) has the molecular formula C12H16BrCl and a molecular weight of 275.62 g/mol. Its IUPAC name is 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene.

Molecular Properties

Compound Name1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene
PubChem CID64718125
Molecular FormulaC12H16BrCl
Molecular Weight275.62 g/mol
Exact Mass274.01
IUPAC Name1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene
SMILESCC(Br)CC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C12H16BrCl/c1-9(13)8-12(2,3)10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3
InChIKeyIXYMRKXBPUCAOD-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.62
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-3-(1,1-dibromoethyl)benzene
CID 15877621
2-(3-chlorophenyl)-2-methylpropane-1-sulfonic acid
CID 115046431
1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
CID 118359606
1-tert-butyl-3-chlorobenzene;sulfuryl dichloride
CID 174401484
(1S)-1-(3-chlorophenyl)-1-fluoroethanol
CID 175477647
1-chloro-3-(1,2,3-tribromopropan-2-yl)benzene
CID 10960134
2-(3-chlorophenyl)-3-methylhexan-2-ol
CID 107892502
2-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 10585384
N-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119756947
(2R)-2-(3-chlorophenyl)pentan-2-ol
CID 93299128
2-(3-chlorophenyl)-1-(4-propan-2-ylphenyl)propan-2-amine
CID 63408099
1-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]-3-chlorobenzene
CID 83169386

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene?
The IUPAC name of 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene (CID 64718125) is 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene.
What is the SMILES notation for 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene?
The canonical SMILES for 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene is CC(Br)CC(C)(C)c1cccc(Cl)c1.
What is the InChIKey of 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene?
The InChIKey is IXYMRKXBPUCAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl/c1-9(13)8-12(2,3)10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene?
1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene has a molecular weight of 275.62 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylpentan-2-yl)-3-chlorobenzene is sourced from PubChem (CID 64718125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).