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Molecule
N-[4-Bromo-2-(Trifluoromethoxy)Phenyl]Acetamide
CAS: 175278-18-9 · C9H7BrF3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175278-18-9
- Molecular Formula
- C9H7BrF3NO2
- Molecular Mass
- 298.06 g/mol
Identifiers
CAS Registry Number
175278-18-9
SMILES
CC(O)=Nc1ccc(Br)cc1OC(F)(F)F
InChI Key
SHHWWZMWTUTJPY-UHFFFAOYSA-N
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)
Names and Synonyms
- N-[4-Bromo-2-(Trifluoromethoxy)Phenyl]Acetamide Synonym
- Acetamide, N-[4-bromo-2-(trifluoromethoxy)phenyl]- Synonym
- N-[4-Bromo-2-(trifluoromethoxy)phenyl]acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.06 g/mol | CAS Common Chemistry |
| 298.05799999999994 g/mol | RDKit | |
| 298.058 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 |
| 41.82 Ų | RDKit | |
| LogP | 3.9556000000000004 | RDKit |
| 3.9556 | RDKit | |
| Molar Refractivity | 56.222800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 296.96122522400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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MW = 298.06 g/mol. Edit any field — others recompute live.
