Back to Search
Molecule
3-Methoxy-5-(Trifluoromethyl)Aniline
CAS: 349-55-3 · C8H8F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 349-55-3
- Molecular Formula
- C8H8F3NO
- Molecular Mass
- 191.15 g/mol
Identifiers
CAS Registry Number
349-55-3
SMILES
COc1cc(N)cc(C(F)(F)F)c1
InChI Key
VTFGJEYZCUWSAM-UHFFFAOYSA-N
InChI
InChI=1S/C8H8F3NO/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
Names and Synonyms
- 3-Methoxy-5-(Trifluoromethyl)Aniline Synonym
- Benzenamine, 3-methoxy-5-(trifluoromethyl)- Synonym
- m-Anisidine, 5-(trifluoromethyl)- Synonym
- 3-Methoxy-5-(trifluoromethyl)benzenamine Synonym
- 3-Methoxy-5-(trifluoromethyl)aniline Synonym
- 3-(Trifluoromethyl)-5-methoxyaniline Synonym
- 5-Methoxy-3-(trifluoromethyl)aniline Synonym
- (3-Methoxy-5-trifluoromethylphenyl)amine Synonym
- 5-Methoxy-3-trifluoromethylbenzenamine Synonym
- 3-(Methyloxy)-5-(trifluoromethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.15 g/mol | CAS Common Chemistry |
| 191.152 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=C(OC)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3NO/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTFGJEYZCUWSAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | 3-Methoxy-5-(trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.2962000000000007 | RDKit |
| 2.2962 | RDKit | |
| 2.27 | chempirical lib | |
| Molar Refractivity | 42.408400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 191.055798536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 191.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8F3NO.
