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N-[4-Amino-3-(Trifluoromethyl)Phenyl]Acetamide
CAS: 1579-89-1 | C9H9F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1579-89-1
Molecular Formula:
C9H9F3N2O
Molecular Mass:
218.18 g/mol
Names and Synonyms:
N-[4-Amino-3-(Trifluoromethyl)Phenyl]Acetamide
Acetamide, N-[4-amino-3-(trifluoromethyl)phenyl]-
m-Acetotoluidide, 4′-amino-α,α,α-trifluoro-
N-[4-Amino-3-(trifluoromethyl)phenyl]acetamide
α,α,α-Trifluoro-4′-amino-m-acetotoluidide
2-Amino-5-acetamidobenzotrifluoride
Identifiers:
SMILES:
CC(O)=Nc1ccc(N)c(C(F)(F)F)c1
InChI:
InChI=1S/C9H9F3N2O/c1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
Key Properties
Melting Point
118-119 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 218.18 g/mol | CAS Common Chemistry |
| 218.17799999999997 g/mol | RDKit | |
| 218.066697568 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(N)C(=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F3N2O/c1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h2-4H,13H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QMCLCXKXDXBQLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | N-[4-Amino-3-(trifluoromethyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.8955 | RDKit |
| Molar Refractivity | 51.254200000000004 | RDKit |
