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Molecule
1-[3-Chloro-5-(Trifluoromethyl)-2-Pyridinyl]Piperazine
CAS: 132834-59-4 · C10H11ClF3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132834-59-4
- Molecular Formula
- C10H11ClF3N3
- Molecular Mass
- 265.67 g/mol
Identifiers
CAS Registry Number
132834-59-4
SMILES
FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1
InChI Key
RRIPRMGRQRYRRG-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[3-Chloro-5-(Trifluoromethyl)-2-Pyridinyl]Piperazine Synonym
- 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine Synonym
- Piperazine, 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]- Synonym
- 1-(3-Chloro-5-trifluoromethyl-2-pyridyl)piperazine Synonym
- 1-(3-Chloro-5-trifluoromethylpyridin-2-yl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.67 g/mol | CAS Common Chemistry |
| 265.66599999999994 g/mol | RDKit | |
| 265.666 g/mol | RDKit | |
| 265.663 g/mol | chempirical lib | |
| 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 |
| 28.16 Ų | RDKit | |
| 27.4 Ų | chempirical lib | |
| LogP | 2.1634 | RDKit |
| Molar Refractivity | 59.33170000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 265.059359692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 265.67 g/mol. Edit any field — others recompute live.
