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N-[4-Iodo-2-(Trifluoromethyl)Phenyl]Acetamide
CAS: 97760-98-0 | C9H7F3INO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97760-98-0
Molecular Formula:
C9H7F3INO
Molecular Mass:
329.06 g/mol
Names and Synonyms:
N-[4-Iodo-2-(Trifluoromethyl)Phenyl]Acetamide
Acetamide, N-[4-iodo-2-(trifluoromethyl)phenyl]-
N-[4-Iodo-2-(trifluoromethyl)phenyl]acetamide
Identifiers:
SMILES:
CC(O)=Nc1ccc(I)cc1C(F)(F)F
InChI:
InChI=1S/C9H7F3INO/c1-5(15)14-8-3-2-6(13)4-7(8)9(10,11)12/h2-4H,1H3,(H,14,15)
Key Properties
Melting Point
132 °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 | 329.06 g/mol | CAS Common Chemistry |
| 329.05899999999997 g/mol | RDKit | |
| 328.952446504 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(I)C=C1C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3INO/c1-5(15)14-8-3-2-6(13)4-7(8)9(10,11)12/h2-4H,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DLROSNQUSLJYBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | N-[4-Iodo-2-(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 | 3.9179000000000013 | RDKit |
| Molar Refractivity | 59.558800000000005 | RDKit |
