bromomethylcyclohexane

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for bromomethylcyclohexane are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is bromomethylcyclohexane?

The molecule bromomethylcyclohexane presents a molecular formula of C7H13Br and its IUPAC name is bromomethylcyclohexane.

3D structure

Cartesian coordinates

Geometry of bromomethylcyclohexane in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

bromomethylcyclohexane UUWSLBWDFJMSFP-UHFFFAOYSA-N chemical compound 2D structure molecule svg
bromomethylcyclohexane

 

Molecule descriptors

 
IUPAC namebromomethylcyclohexane
InChI codeInChI=1S/C7H13Br/c8-6-7-4-2-1-3-5-7/h7H,1-6H2
InChI KeyUUWSLBWDFJMSFP-UHFFFAOYSA-N
SMILESC1CCC(CC1)CBr

Physico-Chemical properties

IUPAC namebromomethylcyclohexane
Molecular formulaC7H13Br
Molecular weight177.08
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP3.4
Topological polar surface area0

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.