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Molecule
2-Methyl-3-(Trifluoromethyl)Aniline
CAS: 54396-44-0 · C8H8F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54396-44-0
- Molecular Formula
- C8H8F3N
- Molecular Mass
- 175.15 g/mol
Identifiers
CAS Registry Number
54396-44-0
SMILES
Cc1c(N)cccc1C(F)(F)F
InChI Key
TWLDBACVSHADLI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
Names and Synonyms
- 2-Methyl-3-(Trifluoromethyl)Aniline Systematic Name
- Benzenamine, 2-methyl-3-(trifluoromethyl)- Synonym
- 2-Methyl-3-(trifluoromethyl)benzenamine Synonym
- 2-Methyl-3-(trifluoromethyl)aniline Synonym
- 3-(Trifluoromethyl)-2-methylaniline Synonym
- 2-Amino-6-(trifluoromethyl)toluene Synonym
- 2-Methyl-3-aminobenzotrifluoride Synonym
- 2-Methyl-3-(trifluoromethyl)phenylamine Synonym
- 3-(Trifluoromethyl)-2-methylbenzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.15 g/mol | CAS Common Chemistry |
| 175.15299999999993 g/mol | RDKit | |
| 175.153 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 |
| 2.596 | RDKit | |
| 2.56 | chempirical lib | |
| Molar Refractivity | 40.59340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 175.060883916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 175.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8F3N.
