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Molecule
1-[2-(Trifluoromethyl)Phenyl]Piperazine
CAS: 63854-31-9 · C11H13F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63854-31-9
- Molecular Formula
- C11H13F3N2
- Molecular Mass
- 230.23 g/mol
Identifiers
CAS Registry Number
63854-31-9
SMILES
FC(F)(F)c1ccccc1N1CCNCC1
InChI Key
VZUBMIDXJRGARE-UHFFFAOYSA-N
InChI
InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4,15H,5-8H2
Names and Synonyms
- 1-[2-(Trifluoromethyl)Phenyl]Piperazine Systematic Name
- Piperazine, 1-[2-(trifluoromethyl)phenyl]- Synonym
- 1-[2-(Trifluoromethyl)phenyl]piperazine Synonym
- 1-(o-Trifluoromethylphenyl)piperazine Synonym
- 4-(2-Trifluoromethylphenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.23 g/mol | CAS Common Chemistry |
| 230.23299999999995 g/mol | RDKit | |
| 230.233 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4,15H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VZUBMIDXJRGARE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-(Trifluoromethyl)phenyl]piperazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.1149999999999993 | RDKit |
| 2.115 | RDKit | |
| Molar Refractivity | 56.526700000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 230.103083076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 230.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13F3N2.
