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Molecule
N-[4-Bromo-3-(Trifluoromethyl)Phenyl]Acetamide
CAS: 41513-05-7 · C9H7BrF3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41513-05-7
- Molecular Formula
- C9H7BrF3NO
- Molecular Mass
- 282.06 g/mol
Identifiers
CAS Registry Number
41513-05-7
SMILES
CC(O)=Nc1ccc(Br)c(C(F)(F)F)c1
InChI Key
AOHSBSXIGFIMNC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrF3NO/c1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3,(H,14,15)
Names and Synonyms
- N-[4-Bromo-3-(Trifluoromethyl)Phenyl]Acetamide Common Name
- Acetamide, N-[4-bromo-3-(trifluoromethyl)phenyl]- Synonym
- N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide Synonym
- 4-Bromo-3-trifluoromethylacetanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.06 g/mol | CAS Common Chemistry |
| 282.05899999999997 g/mol | RDKit | |
| 282.059 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Br)C(=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrF3NO/c1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=AOHSBSXIGFIMNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 4.075800000000001 | RDKit |
| 4.0758 | RDKit | |
| Molar Refractivity | 54.54180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 280.96631060400006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 282.06 g/mol. Edit any field — others recompute live.
