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5-(4-Methyl-1H-Imidazol-1-Yl)-3-(Trifluoromethyl)Benzenamine
CAS: 641571-11-1 | C11H10F3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
641571-11-1
Molecular Formula:
C11H10F3N3
Molecular Mass:
241.22 g/mol
Names and Synonyms:
5-(4-Methyl-1H-Imidazol-1-Yl)-3-(Trifluoromethyl)Benzenamine
Benzenamine, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)-
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzenamine
5-(4-Methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)benzenamine
1-(3-Amino-5-trifluoromethylphenyl)-4-methylimidazole
3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline
3-(4-Methylimidazol-1-yl)-5-trifluoromethylphenylamine
5-(4-Methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)benzeneamine
Identifiers:
SMILES:
Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
InChI:
InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
Key Properties
Melting Point
126-129 °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 | 241.22 g/mol | CAS Common Chemistry |
| 241.21599999999998 g/mol | RDKit | |
| 241.08268198 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=C(N)C=C(C1)N2C=NC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWTGXYAJVXKEKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-129 °C | CAS Common Chemistry |
| Name | 5-(4-Methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 2.78172 | RDKit |
| Molar Refractivity | 57.71540000000001 | RDKit |
