(2-Bromo-4-(trifluoromethyl)phenyl)methanamine
Names and Identifiers of 1001109-50-7
CAS Number |
1001109-50-7 |
|---|---|
EC Number |
962-342-5 |
MDL Number |
MFCD13185400 |
IUPAC Name |
[2-bromo-4-(trifluoromethyl)phenyl]methanamine |
InChI |
InChI=1S/C8H7BrF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H,4,13H2 |
InChIKey |
DMFTZOQOLDWTPA-UHFFFAOYSA-N |
Canonical SMILES |
C1=CC(=C(C=C1C(F)(F)F)Br)CN |
UNSPSC Code |
12352100 |
Physical and chemical properties of 1001109-50-7
Boiling Point |
235.8±35.0 °C at 760 mmHg |
|---|---|
Density |
1.6±0.1 g/cm3 |
Exact Mass |
252.971390 |
Flash Point |
96.4±25.9 °C |
H Bond Acceptors |
1 |
H Bond Donors |
1 |
Index of Refraction |
1.507 |
LogP |
2.13 |
Molecular Formula |
C8H7BrF3N |
Molecular Weight |
254.047 |
Storage condition |
under inert gas (nitrogen or Argon) at 2–8 °C |
Vapour Pressure |
0.0±0.5 mmHg at 25°C |
Safety Information of 1001109-50-7
Applications of 1001109-50-7
The compound has potential applications in:
- Pharmaceuticals: Due to its biological activity, it may serve as a lead compound in drug development targeting various diseases.
- Materials Science: Its unique properties may be leveraged in developing advanced materials with specific functionalities.
- Agricultural Chemicals: Similar compounds are often explored for use as agrochemicals due to their efficacy against pests and diseases.
Interaction Studies of 1001109-50-7
Interaction studies have shown that (2-Bromo-4-(trifluoromethyl)phenyl)methanamine can form stable complexes with biological macromolecules. The trifluoromethyl group enhances binding affinity due to increased hydrophobic interactions and potential π-π stacking with aromatic residues in proteins. These interactions can significantly influence pharmacokinetic properties such as absorption and distribution.
Similar Compounds: Comparison with Other CompoundsSeveral compounds share structural similarities with (2-Bromo-4-(trifluoromethyl)phenyl)methanamine. Here’s a comparison highlighting its uniqueness:
| Compound Name | Structural Features | Similarity Index |
|---|---|---|
| 2-Bromo-4-(trifluoromethyl)aniline | Lacks methanamine group | 0.76 |
| 3-Bromo-4-(trifluoromethyl)aniline | Different position of bromine | 0.81 |
| 2-Bromo-1-methyl-4-(trifluoromethyl)benzene | Methyl group instead of methanamine | 0.84 |
| 4-Bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene | Contains an additional bromine atom | 0.81 |
Biological Activity of 1001109-50-7
The biological activity of (2-Bromo-4-(trifluoromethyl)phenyl)methanamine has been linked to its ability to interact with biological targets due to the electron-withdrawing nature of the trifluoromethyl group. This interaction may modulate various biochemical pathways, potentially leading to therapeutic effects. Studies have indicated that compounds containing trifluoromethyl groups often exhibit enhanced potency and selectivity against specific biological targets, making them valuable in drug discovery.
Physical sample testing spectrum (NMR) of 1001109-50-7
