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N-[3-(Trifluoromethyl)Phenyl]Acetamide
CAS: 351-36-0 | C9H8F3NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
351-36-0
Molecular Formula:
C9H8F3NO
Molecular Mass:
203.16 g/mol
Names and Synonyms:
N-[3-(Trifluoromethyl)Phenyl]Acetamide
Acetamide, N-[3-(trifluoromethyl)phenyl]-
m-Acetotoluidide, α,α,α-trifluoro-
N-[3-(Trifluoromethyl)phenyl]acetamide
m-(Trifluoromethyl)acetanilide
3-(Trifluoromethyl)acetanilide
N-(α,α,α-Trifluoro-m-tolyl)acetamide
α,α,α-Trifluoro-m-acetotoluidide
N-Acetyl-α,α,α-trifluoro-m-toluidine
NSC 30581
NSC 60257
N-(3-Trifluoromethylphenyl)acetamide
Identifiers:
SMILES:
CC(O)=Nc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C9H8F3NO/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
Key Properties
Boiling Point
185-187.5 °C
CAS Common Chemistry
Melting Point
104.5 °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 |
| 203.16299999999995 g/mol | RDKit | |
| 203.055798536 g/mol | RDKit | |
| Boiling Point | 185-187.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F3NO/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HNIPNANLYHXYDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104.5 °C | CAS Common Chemistry |
| Name | N-[3-(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 |
