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Molecule
6-Bromo-2,3,4-Trifluorobenzenamine
CAS: 122375-82-0 · C6H3BrF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122375-82-0
- Molecular Formula
- C6H3BrF3N
- Molecular Mass
- 225.99 g/mol
Identifiers
CAS Registry Number
122375-82-0
SMILES
Nc1c(Br)cc(F)c(F)c1F
InChI Key
AKJNEERVRJOBPD-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrF3N/c7-2-1-3(8)4(9)5(10)6(2)11/h1H,11H2
Names and Synonyms
- 6-Bromo-2,3,4-Trifluorobenzenamine Synonym
- Benzenamine, 6-bromo-2,3,4-trifluoro- Synonym
- 6-Bromo-2,3,4-trifluorobenzenamine Synonym
- 6-Bromo-2,3,4-trifluoroaniline Synonym
- 2-Bromo-4,5,6-trifluoroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.99 g/mol | CAS Common Chemistry |
| 225.99499999999998 g/mol | RDKit | |
| 225.995 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(N)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF3N/c7-2-1-3(8)4(9)5(10)6(2)11/h1H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AKJNEERVRJOBPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-2,3,4-trifluorobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.4486 | RDKit |
| 2.54 | chempirical lib | |
| Molar Refractivity | 38.428399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.940095856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 225.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrF3N.
