1-bromo-4-(1-chloro-2-methylpropyl)benzene

C10H12BrCl — CID 63428554

IUPAC1-bromo-4-(1-chloro-2-methylpropyl)benzene
SMILESCC(C)C(Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrCl/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,10H,1-2H3
InChIKeyKIFBJXVKTYFARW-UHFFFAOYSA-N
MW247.56 g/mol
LogP4.39
Rot. Bonds2

About 1-bromo-4-(1-chloro-2-methylpropyl)benzene

1-bromo-4-(1-chloro-2-methylpropyl)benzene (PubChem CID 63428554) has the molecular formula C10H12BrCl and a molecular weight of 247.56 g/mol. Its IUPAC name is 1-bromo-4-(1-chloro-2-methylpropyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-chloro-2-methylpropyl)benzene
PubChem CID63428554
Molecular FormulaC10H12BrCl
Molecular Weight247.56 g/mol
Exact Mass245.98
IUPAC Name1-bromo-4-(1-chloro-2-methylpropyl)benzene
SMILESCC(C)C(Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrCl/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,10H,1-2H3
InChIKeyKIFBJXVKTYFARW-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-4-(1-chloro-2-methylpropyl)benzene 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

2-(4-bromophenyl)-3-methylbutanoyl chloride
CID 23465342
1-(1-chloro-2-methylpropyl)-4-methoxybenzene
CID 61081165
1-bromo-4-[(1S)-1-methoxyethyl]benzene
CID 51534481
1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene
CID 11611484
1-bromo-4-(1-chloropropyl)benzene
CID 43114960
1-bromo-4-(1-chloro-3-methylpentyl)benzene
CID 114875996
4-(1-chloro-2-methylpropyl)-1,2-dimethylbenzene
CID 63427495
1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene
CID 94201521
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene
CID 134968771
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-chloro-2-methylpropyl)benzene?
The IUPAC name of 1-bromo-4-(1-chloro-2-methylpropyl)benzene (CID 63428554) is 1-bromo-4-(1-chloro-2-methylpropyl)benzene.
What is the SMILES notation for 1-bromo-4-(1-chloro-2-methylpropyl)benzene?
The canonical SMILES for 1-bromo-4-(1-chloro-2-methylpropyl)benzene is CC(C)C(Cl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-chloro-2-methylpropyl)benzene?
The InChIKey is KIFBJXVKTYFARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,10H,1-2H3.
What are the key properties of 1-bromo-4-(1-chloro-2-methylpropyl)benzene?
1-bromo-4-(1-chloro-2-methylpropyl)benzene has a molecular weight of 247.56 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-chloro-2-methylpropyl)benzene is sourced from PubChem (CID 63428554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).