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Molecule
1-[4-Chloro-3-(Trifluoromethyl)Phenyl]Piperazine
CAS: 41213-04-1 · C11H12ClF3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41213-04-1
- Molecular Formula
- C11H12ClF3N2
- Molecular Mass
- 264.68 g/mol
Identifiers
CAS Registry Number
41213-04-1
SMILES
FC(F)(F)c1cc(N2CCNCC2)ccc1Cl
InChI Key
SOVLQDJRXJFKHO-UHFFFAOYSA-N
InChI
InChI=1S/C11H12ClF3N2/c12-10-2-1-8(7-9(10)11(13,14)15)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2
Names and Synonyms
- 1-[4-Chloro-3-(Trifluoromethyl)Phenyl]Piperazine Systematic Name
- Piperazine, 1-[4-chloro-3-(trifluoromethyl)phenyl]- Synonym
- 1-[4-Chloro-3-(trifluoromethyl)phenyl]piperazine Synonym
- 1-(3-Trifluoromethyl-4-chlorophenyl)piperazine Synonym
- 4-(4-Chloro-3-trifluoromethylphenyl)piperazine Synonym
- 4-(3-Trifluoromethyl-4-chlorophenyl)piperazine Synonym
- N-(4-Chloro-3-trifluoromethylphenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.68 g/mol | CAS Common Chemistry |
| 264.678 g/mol | RDKit | |
| 264.675 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC=C1Cl)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClF3N2/c12-10-2-1-8(7-9(10)11(13,14)15)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SOVLQDJRXJFKHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-Chloro-3-(trifluoromethyl)phenyl]piperazine | 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 | 2.7684000000000015 | RDKit |
| 2.7684 | RDKit | |
| Molar Refractivity | 61.536700000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 264.064110724 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 = 264.68 g/mol. Edit any field — others recompute live.
