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3-Methoxy-5-(Trifluoromethyl)Aniline
CAS: 349-55-3 | C8H8F3NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
349-55-3
Molecular Formula:
C8H8F3NO
Molecular Mass:
191.15 g/mol
Names and Synonyms:
3-Methoxy-5-(Trifluoromethyl)Aniline
Benzenamine, 3-methoxy-5-(trifluoromethyl)-
m-Anisidine, 5-(trifluoromethyl)-
3-Methoxy-5-(trifluoromethyl)benzenamine
3-Methoxy-5-(trifluoromethyl)aniline
3-(Trifluoromethyl)-5-methoxyaniline
5-Methoxy-3-(trifluoromethyl)aniline
(3-Methoxy-5-trifluoromethylphenyl)amine
5-Methoxy-3-trifluoromethylbenzenamine
3-(Methyloxy)-5-(trifluoromethyl)aniline
Identifiers:
SMILES:
COc1cc(N)cc(C(F)(F)F)c1
InChI:
InChI=1S/C8H8F3NO/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
Key Properties
Melting Point
151 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 |
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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 | 191.15 g/mol | CAS Common Chemistry |
| 191.152 g/mol | RDKit | |
| 191.055798536 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 |
| Molar Refractivity | 42.408400000000015 | RDKit |
