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Molecule
Piperazine, 1-(2,2,2-Trifluoroethyl)-, Hydrochloride (1:2)
CAS: 13349-91-2 · C6H13Cl2F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13349-91-2
- Molecular Formula
- C6H13Cl2F3N2
- Molecular Mass
- 241.08 g/mol
Identifiers
CAS Registry Number
13349-91-2
SMILES
Cl.Cl.FC(F)(F)CN1CCNCC1
InChI Key
FZNSAOHSKTXHEJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H11F3N2.2ClH/c7-6(8,9)5-11-3-1-10-2-4-11;;/h10H,1-5H2;2*1H
Names and Synonyms
- Piperazine, 1-(2,2,2-Trifluoroethyl)-, Hydrochloride (1:2) Synonym
- Piperazine, 1-(2,2,2-trifluoroethyl)-, hydrochloride (1:2) Synonym
- Piperazine, 1-(2,2,2-trifluoroethyl)-, dihydrochloride Synonym
- 4-(2,2,2-Trifluoroethyl)piperazine bishydrochloride Synonym
- 1-(2,2,2-Trifluoroethyl)piperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.08 g/mol | CAS Common Chemistry |
| 241.08399999999997 g/mol | RDKit | |
| 241.084 g/mol | RDKit | |
| 241.078 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC(F)(F)CN1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11F3N2.2ClH/c7-6(8,9)5-11-3-1-10-2-4-11;;/h10H,1-5H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=FZNSAOHSKTXHEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-205 °C | CAS Common Chemistry |
| Name | Piperazine, 1-(2,2,2-trifluoroethyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.2974999999999999 | RDKit |
| 1.2975 | RDKit | |
| Molar Refractivity | 49.86070000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 240.04078843599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 241.08 g/mol. Edit any field — others recompute live.
