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1-[3-Chloro-5-(Trifluoromethyl)-2-Pyridinyl]Piperazine
CAS: 132834-59-4 | C10H11ClF3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132834-59-4
Molecular Formula:
C10H11ClF3N3
Molecular Mass:
265.67 g/mol
Names and Synonyms:
1-[3-Chloro-5-(Trifluoromethyl)-2-Pyridinyl]Piperazine
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine
Piperazine, 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-
1-(3-Chloro-5-trifluoromethyl-2-pyridyl)piperazine
1-(3-Chloro-5-trifluoromethylpyridin-2-yl)piperazine
Identifiers:
SMILES:
FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1
InChI:
InChI=1S/C10H11ClF3N3/c11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h5-6,15H,1-4H2
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 | 265.67 g/mol | CAS Common Chemistry |
| 265.66599999999994 g/mol | RDKit | |
| 265.059359692 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=C(C(Cl)=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClF3N3/c11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h5-6,15H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RRIPRMGRQRYRRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.160000000000004 Ų | RDKit |
| LogP | 2.1634 | RDKit |
| Molar Refractivity | 59.33170000000002 | RDKit |
