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Piperazine, 1-[3-(Trifluoromethyl)Phenyl]-, Hydrochloride (1:1)
CAS: 16015-69-3 | C11H14ClF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16015-69-3
Molecular Formula:
C11H14ClF3N2
Molecular Mass:
266.69 g/mol
Names and Synonyms:
Piperazine, 1-[3-(Trifluoromethyl)Phenyl]-, Hydrochloride (1:1)
Piperazine, 1-[3-(trifluoromethyl)phenyl]-, hydrochloride (1:1)
Piperazine, 1-(α,α,α-trifluoro-m-tolyl)-, monohydrochloride
Piperazine, 1-[3-(trifluoromethyl)phenyl]-, monohydrochloride
1-(3-Trifluoromethylphenyl)piperazine hydrochloride
Identifiers:
SMILES:
Cl.FC(F)(F)c1cccc(N2CCNCC2)c1
InChI:
InChI=1S/C11H13F3N2.ClH/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h1-3,8,15H,4-7H2;1H
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 | 266.69 g/mol | CAS Common Chemistry |
| 266.69399999999996 g/mol | RDKit | |
| 266.079760788 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C=1C=CC=C(C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13F3N2.ClH/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h1-3,8,15H,4-7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DGNLGWJZZZOYPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-[3-(trifluoromethyl)phenyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.5368000000000013 | RDKit |
| Molar Refractivity | 63.77470000000004 | RDKit |
