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Molecule
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
Identifiers
CAS Registry Number
641571-11-1
SMILES
Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
InChI Key
WWTGXYAJVXKEKL-UHFFFAOYSA-N
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
Names and Synonyms
- 5-(4-Methyl-1H-Imidazol-1-Yl)-3-(Trifluoromethyl)Benzenamine Systematic Name
- Benzenamine, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)- Synonym
- 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzenamine Synonym
- 5-(4-Methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)benzenamine Synonym
- 1-(3-Amino-5-trifluoromethylphenyl)-4-methylimidazole Synonym
- 3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline Synonym
- 3-(4-Methylimidazol-1-yl)-5-trifluoromethylphenylamine Synonym
- 5-(4-Methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)benzeneamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.22 g/mol | CAS Common Chemistry |
| 241.21599999999998 g/mol | RDKit | |
| 241.216 g/mol | RDKit | |
| 242.224 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 2.7817 | RDKit | |
| Molar Refractivity | 57.71540000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 241.08268198 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 241.22 g/mol. Edit any field — others recompute live.
