(S)-Enflurane

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

What is the (S)-Enflurane?

The molecule (S)-Enflurane presents a molecular formula of C3H2ClF5O and its IUPAC name is (2S)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane.

S-Enflurane is a molecule used as an anesthetic. It is a member of the class of drugs known as halogenated hydrocarbons. S-Enflurane is a clear, colorless liquid with a faint, ethereal odor. It is insoluble in water and has a boiling point of 59.5 °C..

S-Enflurane is used as an inhalation anesthetic to induce and maintain anesthesia. It is also used to relieve pain during surgery. S-Enflurane is a potent anesthetic, with a minimum alveolar concentration (MAC) of 2.4%..

The most common side effects of S-Enflurane include headache, dizziness, and nausea. S-Enflurane can also cause liver damage and should be used with caution in patients with liver disease..

S-Enflurane is a controlled substance in the United States and should be used only under the supervision of a licensed health care professional..

3D structure

Cartesian coordinates

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

2D drawing

 

(S)-Enflurane JPGQOUSTVILISH-PVQJCKRUSA-N chemical compound 2D structure molecule svg
(S)-Enflurane

 

Molecule descriptors

 
IUPAC name(2S)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane
InChI codeInChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m1/s1
InChI KeyJPGQOUSTVILISH-PVQJCKRUSA-N
SMILESFC(F)OC(F)(F)[C@@H](F)Cl

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (S)-Enflurane

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC3812964
  • SCHEMBL4056349

Physico-Chemical properties

IUPAC name(2S)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane
Molecular formulaC3H2ClF5O
Molecular weight184.492
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity22.71
LogP2.4
Topological polar surface area9.2

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.