1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene

C18H27Br — CID 64766451

IUPAC1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene
SMILESCc1ccc(C(C)(C)C2CCC(C)CC2Br)c(C)c1
InChIInChI=1S/C18H27Br/c1-12-6-8-15(14(3)10-12)18(4,5)16-9-7-13(2)11-17(16)19/h6,8,10,13,16-17H,7,9,11H2,1-5H3
InChIKeyWHCZODOAEJSLMI-UHFFFAOYSA-N
MW323.32 g/mol
LogP5.78
Rot. Bonds2

About 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene

1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene (PubChem CID 64766451) has the molecular formula C18H27Br and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene
PubChem CID64766451
Molecular FormulaC18H27Br
Molecular Weight323.32 g/mol
Exact Mass322.13
IUPAC Name1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene
SMILESCc1ccc(C(C)(C)C2CCC(C)CC2Br)c(C)c1
InChIInChI=1S/C18H27Br/c1-12-6-8-15(14(3)10-12)18(4,5)16-9-7-13(2)11-17(16)19/h6,8,10,13,16-17H,7,9,11H2,1-5H3
InChIKeyWHCZODOAEJSLMI-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.32
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene?
The IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene (CID 64766451) is 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene is Cc1ccc(C(C)(C)C2CCC(C)CC2Br)c(C)c1.
What is the InChIKey of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene?
The InChIKey is WHCZODOAEJSLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br/c1-12-6-8-15(14(3)10-12)18(4,5)16-9-7-13(2)11-17(16)19/h6,8,10,13,16-17H,7,9,11H2,1-5H3.
What are the key properties of 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene?
1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene has a molecular weight of 323.32 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-2,4-dimethylbenzene is sourced from PubChem (CID 64766451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).