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N-[4-(Trifluoromethyl)Phenyl]Acetamide
CAS: 349-97-3 | C9H8F3NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
349-97-3
Molecular Formula:
C9H8F3NO
Molecular Mass:
203.16 g/mol
Names and Synonyms:
N-[4-(Trifluoromethyl)Phenyl]Acetamide
Acetamide, N-[4-(trifluoromethyl)phenyl]-
p-Acetotoluidide, α,α,α-trifluoro-
N-[4-(Trifluoromethyl)phenyl]acetamide
p-(Trifluoromethyl)acetanilide
α,α,α-Trifluoro-p-acetotoluidide
4′-(Trifluoromethyl)acetanilide
NSC 403019
N-Acetyl-4-(trifluoromethyl)aniline
Identifiers:
SMILES:
CC(O)=Nc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C9H8F3NO/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
Key Properties
Melting Point
104-105 °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 | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F3NO/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DFDHFECLWHHELH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | N-[4-(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 | 3.313300000000001 | RDKit |
| Molar Refractivity | 46.84180000000002 | RDKit |
