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1-[2-(Trifluoromethyl)Phenyl]Piperazine
CAS: 63854-31-9 | C11H13F3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63854-31-9
Molecular Formula:
C11H13F3N2
Molecular Mass:
230.23 g/mol
Names and Synonyms:
1-[2-(Trifluoromethyl)Phenyl]Piperazine
Piperazine, 1-[2-(trifluoromethyl)phenyl]-
1-[2-(Trifluoromethyl)phenyl]piperazine
1-(o-Trifluoromethylphenyl)piperazine
4-(2-Trifluoromethylphenyl)piperazine
Identifiers:
SMILES:
FC(F)(F)c1ccccc1N1CCNCC1
InChI:
InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4,15H,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 |
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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 | 230.23 g/mol | CAS Common Chemistry |
| 230.23299999999995 g/mol | RDKit | |
| 230.103083076 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4,15H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VZUBMIDXJRGARE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-(Trifluoromethyl)phenyl]piperazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 2.1149999999999993 | RDKit |
| Molar Refractivity | 56.526700000000034 | RDKit |
