3-Fluoroaniline

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

What is the 3-Fluoroaniline?

The molecule 3-Fluoroaniline presents a molecular formula of C6H6FN and its IUPAC name is 3-fluoroaniline.

3-Fluoroaniline is an organic compound with the chemical formula C6H5FN. This colourless liquid is a precursor to various dyes and is used as an intermediate in the production of pharmaceuticals. It has a strong odour and is slightly soluble in water..

3-Fluoroaniline is produced by the fluorination of aniline. This reaction is typically performed using a fluorinating agent such as sodium fluoride or hydrogen fluoride..

The main application of 3-fluoroaniline is in the production of dyes. It is also used as an intermediate in the synthesis of pharmaceuticals and other chemicals..

3-Fluoroaniline is a hazardous substance and should be handled with care. It lies as a flammable liquid and should be stored in a well-ventilated area..

3D structure

Cartesian coordinates

Geometry of 3-Fluoroaniline in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

3-Fluoroaniline QZVQQUVWFIZUBQ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
3-Fluoroaniline

 

Molecule descriptors

 
IUPAC name3-fluoroaniline
InChI codeInChI=1S/C7H6BrF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChI KeyQZVQQUVWFIZUBQ-UHFFFAOYSA-N
SMILESc1c(N)cccc1F

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.

Reference codes for other databases

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

Physico-Chemical properties

IUPAC name3-fluoroaniline
Molecular formulaC6H6FN
Molecular weight111.117
Melting point (ºC)-
Boiling point (ºC)-
Density (g/cm3)1.160
Molar refractivity30.80
LogP2.0
Topological polar surface area-

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.