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4-Bromo-2-Fluoro-5-(Trifluoromethyl)Benzenamine
CAS: 104460-70-0 | C7H4BrF4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104460-70-0
Molecular Formula:
C7H4BrF4N
Molecular Mass:
258.01 g/mol
Names and Synonyms:
4-Bromo-2-Fluoro-5-(Trifluoromethyl)Benzenamine
Benzenamine, 4-bromo-2-fluoro-5-(trifluoromethyl)-
4-Bromo-2-fluoro-5-(trifluoromethyl)benzenamine
4-Bromo-2-fluoro-5-(trifluoromethyl)aniline
Identifiers:
SMILES:
Nc1cc(C(F)(F)F)c(Br)cc1F
InChI:
InChI=1S/C7H4BrF4N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.01 g/mol | CAS Common Chemistry |
| 258.012 g/mol | RDKit | |
| 256.946324108 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(=CC1N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF4N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UYVDMCXPDGRLEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-fluoro-5-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.1892000000000005 | RDKit |
| Molar Refractivity | 43.514399999999995 | RDKit |
