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N-[2-(Trifluoromethyl)Phenyl]Acetamide
CAS: 344-62-7 | C9H8F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
344-62-7
Molecular Formula:
C9H8F3NO
Molecular Mass:
203.16 g/mol
Names and Synonyms:
N-[2-(Trifluoromethyl)Phenyl]Acetamide
Acetamide, N-[2-(trifluoromethyl)phenyl]-
o-Acetotoluidide, α,α,α-trifluoro-
N-[2-(Trifluoromethyl)phenyl]acetamide
2′-(Trifluoromethyl)acetanilide
α,α,α-Trifluoro-o-acetotoluidide
NSC 88329
2-Trifluoromethylacetanilide
o-Trifluoromethylpropionanilide
2-Acetamidotrifluoromethylbenzene
Identifiers:
SMILES:
CC(O)=Nc1ccccc1C(F)(F)F
InChI:
InChI=1S/C9H8F3NO/c1-6(14)13-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3,(H,13,14)
Key Properties
Melting Point
96 °C
CAS Common Chemistry
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 | 203.16 g/mol | CAS Common Chemistry |
| 203.16299999999993 g/mol | RDKit | |
| 203.055798536 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F3NO/c1-6(14)13-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OXDTZGRSCDEKGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | N-[2-(Trifluoromethyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.3133000000000017 | RDKit |
| Molar Refractivity | 46.84180000000001 | RDKit |
