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2,2,2-Trifluoro-N-Phenylacetamide
CAS: 404-24-0 | C8H6F3NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
404-24-0
Molecular Formula:
C8H6F3NO
Molecular Mass:
189.14 g/mol
Names and Synonyms:
2,2,2-Trifluoro-N-Phenylacetamide
Acetamide, 2,2,2-trifluoro-N-phenyl-
Acetanilide, 2,2,2-trifluoro-
2,2,2-Trifluoro-N-phenylacetamide
α,α,α-Trifluoroacetanilide
2,2,2-Trifluoroacetanilide
N-Phenyltrifluoroacetamide
N-Phenyl-2,2,2-trifluoroacetamide
NSC 9474
Identifiers:
SMILES:
OC(=Nc1ccccc1)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13)
Key Properties
Boiling Point
220-225 °C
CAS Common Chemistry
Melting Point
87.64 °C (sublm) @ Solvent: Ethanol, 60%, Water, 40%
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 | 189.14 g/mol | CAS Common Chemistry |
| 189.13599999999994 g/mol | RDKit | |
| 189.040148472 g/mol | RDKit | |
| Boiling Point | 220-225 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SAPQIENQEZURNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87.64 °C (sublm) @ Solvent: Ethanol, 60%, Water, 40% | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-N-phenylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.836900000000001 | RDKit |
| Molar Refractivity | 42.220800000000004 | RDKit |
