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2-Methyl-3-(Trifluoromethyl)Aniline
CAS: 54396-44-0 | C8H8F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54396-44-0
Molecular Formula:
C8H8F3N
Molecular Mass:
175.15 g/mol
Names and Synonyms:
2-Methyl-3-(Trifluoromethyl)Aniline
Benzenamine, 2-methyl-3-(trifluoromethyl)-
2-Methyl-3-(trifluoromethyl)benzenamine
2-Methyl-3-(trifluoromethyl)aniline
3-(Trifluoromethyl)-2-methylaniline
2-Amino-6-(trifluoromethyl)toluene
2-Methyl-3-aminobenzotrifluoride
2-Methyl-3-(trifluoromethyl)phenylamine
3-(Trifluoromethyl)-2-methylbenzenamine
Identifiers:
SMILES:
Cc1c(N)cccc1C(F)(F)F
InChI:
InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
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 | 175.15 g/mol | CAS Common Chemistry |
| 175.15299999999993 g/mol | RDKit | |
| 175.060883916 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(N)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWLDBACVSHADLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-(trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.59602 | RDKit |
| Molar Refractivity | 40.59340000000001 | RDKit |
