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

C12H16BrCl — CID 79454322

IUPAC1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene
SMILESCC(C)CC(CBr)c1ccccc1Cl
InChIInChI=1S/C12H16BrCl/c1-9(2)7-10(8-13)11-5-3-4-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyPCOFVOZQJZOVEO-UHFFFAOYSA-N
MW275.62 g/mol
LogP4.86
Rot. Bonds4

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

1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene (PubChem CID 79454322) has the molecular formula C12H16BrCl and a molecular weight of 275.62 g/mol. Its IUPAC name is 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene.

Molecular Properties

Compound Name1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene
PubChem CID79454322
Molecular FormulaC12H16BrCl
Molecular Weight275.62 g/mol
Exact Mass274.01
IUPAC Name1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene
SMILESCC(C)CC(CBr)c1ccccc1Cl
InChIInChI=1S/C12H16BrCl/c1-9(2)7-10(8-13)11-5-3-4-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyPCOFVOZQJZOVEO-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.62
LogP ≤ 54.86
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-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene
CID 79454859
1-bromo-4-[3-bromo-2-(2-chlorophenyl)propyl]benzene
CID 79454557
2-[3-bromo-2-(2-chlorophenyl)propyl]-5-ethylthiophene
CID 79454711
(1R)-2-bromo-1-(2-chlorophenyl)ethanol
CID 25324199
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
1-(2-chlorophenyl)ethylazanium chloride
CID 160644474
2-(2-chlorophenyl)-4-methylhexan-1-ol
CID 79449327
5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole
CID 79454162
N-(2-bromoethyl)-1-(2-chlorophenyl)-N-methylethanamine
CID 62984503
1-[3-bromo-2-(2-chlorophenyl)propyl]-2-fluoro-3-methoxybenzene
CID 104795547
2-[2-(2-chlorophenyl)butyl]propane-1,3-diamine
CID 83924194
1-(2-chlorophenyl)propane-1,2-diol;ethane
CID 144705754

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene?
The IUPAC name of 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene (CID 79454322) is 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene.
What is the SMILES notation for 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene?
The canonical SMILES for 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene is CC(C)CC(CBr)c1ccccc1Cl.
What is the InChIKey of 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene?
The InChIKey is PCOFVOZQJZOVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl/c1-9(2)7-10(8-13)11-5-3-4-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene?
1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene has a molecular weight of 275.62 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene is sourced from PubChem (CID 79454322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).