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N-Methyl-2-(Trifluoromethyl)Benzenamine
CAS: 14925-10-1 | C8H8F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14925-10-1
Molecular Formula:
C8H8F3N
Molecular Mass:
175.15 g/mol
Names and Synonyms:
N-Methyl-2-(Trifluoromethyl)Benzenamine
Benzenamine, N-methyl-2-(trifluoromethyl)-
o-Toluidine, α,α,α-trifluoro-N-methyl-
N-Methyl-2-(trifluoromethyl)benzenamine
N-Methyl-2-trifluoromethylaniline
2-(Methylamino)benzotrifluoride
2-Trifluoromethyl-N-methylaniline
Identifiers:
SMILES:
CNc1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H8F3N/c1-12-7-5-3-2-4-6(7)8(9,10)11/h2-5,12H,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 |
| 175.15299999999996 g/mol | RDKit | |
| 175.060883916 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1NC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3N/c1-12-7-5-3-2-4-6(7)8(9,10)11/h2-5,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNRDHZGWBBEZBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-2-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.7471000000000005 | RDKit |
| Molar Refractivity | 40.99070000000002 | RDKit |
