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Molecule
4,4-Difluoropiperidine Hydrochloride
CAS: 144230-52-4 · C5H10ClF2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144230-52-4
- Molecular Formula
- C5H10ClF2N
- Molecular Mass
- 157.59 g/mol
Identifiers
CAS Registry Number
144230-52-4
SMILES
Cl.FC1(F)CCNCC1
InChI Key
OABUKBBBSMNNPM-UHFFFAOYSA-N
InChI
InChI=1S/C5H9F2N.ClH/c6-5(7)1-3-8-4-2-5;/h8H,1-4H2;1H
Names and Synonyms
- 4,4-Difluoropiperidine Hydrochloride Systematic Name
- Piperidine, 4,4-difluoro-, hydrochloride (1:1) Synonym
- Piperidine, 4,4-difluoro-, hydrochloride Synonym
- 4,4-Difluoropiperidine hydrochloride Synonym
- 4,4-Difluoropiperidine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.59 g/mol | CAS Common Chemistry |
| 157.59099999999998 g/mol | RDKit | |
| 157.591 g/mol | RDKit | |
| 157.588 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1(F)CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9F2N.ClH/c6-5(7)1-3-8-4-2-5;/h8H,1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OABUKBBBSMNNPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4-Difluoropiperidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.4269 | RDKit |
| Molar Refractivity | 34.2987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 157.04698344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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 = 157.59 g/mol. Edit any field — others recompute live.
