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Molecule
4,4-Difluoropiperidine
CAS: 21987-29-1 · C5H9F2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21987-29-1
- Molecular Formula
- C5H9F2N
- Molecular Mass
- 121.13 g/mol
Identifiers
CAS Registry Number
21987-29-1
SMILES
FC1(F)CCNCC1
InChI Key
MJOUJKDTBGXKIU-UHFFFAOYSA-N
InChI
InChI=1S/C5H9F2N/c6-5(7)1-3-8-4-2-5/h8H,1-4H2
Names and Synonyms
- 4,4-Difluoropiperidine Systematic Name
- Piperidine, 4,4-difluoro- Synonym
- 4,4-Difluoropiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.13 g/mol | CAS Common Chemistry |
| 121.13000000000001 g/mol | RDKit | |
| Canonical SMILES | FC1(F)CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9F2N/c6-5(7)1-3-8-4-2-5/h8H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MJOUJKDTBGXKIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4-Difluoropiperidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.0050999999999999 | RDKit |
| 1.0051 | RDKit | |
| Molar Refractivity | 27.05069999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 121.070305728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
External Resources
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MW = 121.13 g/mol. Edit any field — others recompute live.
