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Molecule
1-[3-(Trifluoromethyl)-2-Pyridinyl]Piperazine
CAS: 87394-63-6 · C10H12F3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87394-63-6
- Molecular Formula
- C10H12F3N3
- Molecular Mass
- 231.22 g/mol
Identifiers
CAS Registry Number
87394-63-6
SMILES
FC(F)(F)c1cccnc1N1CCNCC1
InChI Key
FRFKCMNQNNNZNO-UHFFFAOYSA-N
InChI
InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
Names and Synonyms
- 1-[3-(Trifluoromethyl)-2-Pyridinyl]Piperazine Systematic Name
- Piperazine, 1-[3-(trifluoromethyl)-2-pyridinyl]- Synonym
- 1-[3-(Trifluoromethyl)-2-pyridinyl]piperazine Synonym
- 1-(3-Trifluoromethyl-2-pyridyl)piperazine Synonym
- 1-(3-Trifluoromethylpyridin-2-yl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.22 g/mol | CAS Common Chemistry |
| 231.22099999999995 g/mol | RDKit | |
| 231.221 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=CN=C1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FRFKCMNQNNNZNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-(Trifluoromethyl)-2-pyridinyl]piperazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 |
| 28.16 Ų | RDKit | |
| 27.4 Ų | chempirical lib | |
| LogP | 1.5099999999999996 | RDKit |
| 1.51 | RDKit | |
| Molar Refractivity | 54.32170000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 231.098332044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 231.22 g/mol. Edit any field — others recompute live.
