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4-[4-(Trifluoromethoxy)Phenoxy]Piperidine
CAS: 287952-67-4 | C12H14F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
287952-67-4
Molecular Formula:
C12H14F3NO2
Molecular Mass:
261.24 g/mol
Names and Synonyms:
4-[4-(Trifluoromethoxy)Phenoxy]Piperidine
Piperidine, 4-[4-(trifluoromethoxy)phenoxy]-
4-[4-(Trifluoromethoxy)phenoxy]piperidine
Identifiers:
SMILES:
FC(F)(F)Oc1ccc(OC2CCNCC2)cc1
InChI:
InChI=1S/C12H14F3NO2/c13-12(14,15)18-11-3-1-9(2-4-11)17-10-5-7-16-8-6-10/h1-4,10,16H,5-8H2
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 | 261.24 g/mol | CAS Common Chemistry |
| 261.24299999999994 g/mol | RDKit | |
| 261.097663348 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(OC2CCNCC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14F3NO2/c13-12(14,15)18-11-3-1-9(2-4-11)17-10-5-7-16-8-6-10/h1-4,10,16H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RPQOTFPZKNHYFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[4-(Trifluoromethoxy)phenoxy]piperidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.490000000000002 Ų | RDKit |
| LogP | 2.716 | RDKit |
| Molar Refractivity | 59.64470000000003 | RDKit |
