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Molecule
Piperazine, 1-[3-(Trifluoromethyl)Phenyl]-, Hydrochloride (1:1)
CAS: 16015-69-3 · C11H14ClF3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16015-69-3
- Molecular Formula
- C11H14ClF3N2
- Molecular Mass
- 266.69 g/mol
Identifiers
CAS Registry Number
16015-69-3
SMILES
Cl.FC(F)(F)c1cccc(N2CCNCC2)c1
InChI Key
DGNLGWJZZZOYPT-UHFFFAOYSA-N
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
Names and Synonyms
- Piperazine, 1-[3-(Trifluoromethyl)Phenyl]-, Hydrochloride (1:1) Synonym
- Piperazine, 1-[3-(trifluoromethyl)phenyl]-, hydrochloride (1:1) Synonym
- Piperazine, 1-(α,α,α-trifluoro-m-tolyl)-, monohydrochloride Synonym
- Piperazine, 1-[3-(trifluoromethyl)phenyl]-, monohydrochloride Synonym
- 1-(3-Trifluoromethylphenyl)piperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.69 g/mol | CAS Common Chemistry |
| 266.69399999999996 g/mol | RDKit | |
| 266.694 g/mol | RDKit | |
| 266.691 g/mol | chempirical lib | |
| 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 |
| 15.04 Ų | chempirical lib | |
| LogP | 2.5368000000000013 | RDKit |
| 2.5368 | RDKit | |
| Molar Refractivity | 63.77470000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 266.079760788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 266.69 g/mol. Edit any field — others recompute live.
