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2-(2-Methoxyphenoxy)-5-(Trifluoromethyl)Benzenamine
CAS: 175135-08-7 | C14H12F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175135-08-7
Molecular Formula:
C14H12F3NO2
Molecular Mass:
283.25 g/mol
Names and Synonyms:
2-(2-Methoxyphenoxy)-5-(Trifluoromethyl)Benzenamine
Benzenamine, 2-(2-methoxyphenoxy)-5-(trifluoromethyl)-
2-(2-Methoxyphenoxy)-5-(trifluoromethyl)benzenamine
2-(2-Methoxyphenoxy)-5-(trifluoromethyl)aniline
Identifiers:
SMILES:
COc1ccccc1Oc1ccc(C(F)(F)F)cc1N
InChI:
InChI=1S/C14H12F3NO2/c1-19-12-4-2-3-5-13(12)20-11-7-6-9(8-10(11)18)14(15,16)17/h2-8H,18H2,1H3
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 | 283.25 g/mol | CAS Common Chemistry |
| 283.24899999999997 g/mol | RDKit | |
| 283.082013284 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(OC=2C=CC=CC2OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12F3NO2/c1-19-12-4-2-3-5-13(12)20-11-7-6-9(8-10(11)18)14(15,16)17/h2-8H,18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYNDGRAUAXTKAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Methoxyphenoxy)-5-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 4.0885000000000025 | RDKit |
| Molar Refractivity | 68.9244 | RDKit |
