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N-[4-Bromo-2-(Trifluoromethoxy)Phenyl]Acetamide
CAS: 175278-18-9 | C9H7BrF3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175278-18-9
Molecular Formula:
C9H7BrF3NO2
Molecular Mass:
298.06 g/mol
Names and Synonyms:
N-[4-Bromo-2-(Trifluoromethoxy)Phenyl]Acetamide
Acetamide, N-[4-bromo-2-(trifluoromethoxy)phenyl]-
N-[4-Bromo-2-(trifluoromethoxy)phenyl]acetamide
Identifiers:
SMILES:
CC(O)=Nc1ccc(Br)cc1OC(F)(F)F
InChI:
InChI=1S/C9H7BrF3NO2/c1-5(15)14-7-3-2-6(10)4-8(7)16-9(11,12)13/h2-4H,1H3,(H,14,15)
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 |
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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 | 298.06 g/mol | CAS Common Chemistry |
| 298.05799999999994 g/mol | RDKit | |
| 296.96122522400003 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Br)C=C1OC(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrF3NO2/c1-5(15)14-7-3-2-6(10)4-8(7)16-9(11,12)13/h2-4H,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=SHHWWZMWTUTJPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-Bromo-2-(trifluoromethoxy)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| LogP | 3.9556000000000004 | RDKit |
| Molar Refractivity | 56.222800000000014 | RDKit |
