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2-Methyl-N-[3-(Trifluoromethyl)Phenyl]Propanamide
CAS: 1939-27-1 | C11H12F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1939-27-1
Molecular Formula:
C11H12F3NO
Molecular Mass:
231.22 g/mol
Names and Synonyms:
2-Methyl-N-[3-(Trifluoromethyl)Phenyl]Propanamide
Propanamide, 2-methyl-N-[3-(trifluoromethyl)phenyl]-
m-Propionotoluidide, α,α,α-trifluoro-2-methyl-
2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide
2-Methyl-N-[3-(trifluoromethyl)phenyl]propionamide
3′-Trifluoromethylisobutyranilide
Identifiers:
SMILES:
CC(C)C(O)=Nc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C11H12F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16)
Key Properties
Melting Point
100-101 °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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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 |
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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 | 231.22 g/mol | CAS Common Chemistry |
| 231.21699999999996 g/mol | RDKit | |
| 231.087098664 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)C(F)(F)F)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GETMKVRSDFVVHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | 2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.9494000000000025 | RDKit |
| Molar Refractivity | 56.00580000000002 | RDKit |
