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Molecule
4-(Trifluoromethyl)Piperidine
CAS: 657-36-3 · C6H10F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 657-36-3
- Molecular Formula
- C6H10F3N
- Molecular Mass
- 153.15 g/mol
Identifiers
CAS Registry Number
657-36-3
SMILES
FC(F)(F)C1CCNCC1
InChI Key
RDRQUUWCJTYHCT-UHFFFAOYSA-N
InChI
InChI=1S/C6H10F3N/c7-6(8,9)5-1-3-10-4-2-5/h5,10H,1-4H2
Names and Synonyms
- 4-(Trifluoromethyl)Piperidine Synonym
- Piperidine, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.15 g/mol | CAS Common Chemistry |
| 153.147 g/mol | RDKit | |
| Boiling Point | 133 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10F3N/c7-6(8,9)5-1-3-10-4-2-5/h5,10H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RDRQUUWCJTYHCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)piperidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.5482999999999998 | RDKit |
| 1.5483 | RDKit | |
| Molar Refractivity | 31.64869999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 153.07653398 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 153.15 g/mol. Edit any field — others recompute live.
