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4-(4-Fluorobenzoyl)Piperidine Hydrochloride
CAS: 25519-78-2 | C12H15ClFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25519-78-2
Molecular Formula:
C12H15ClFNO
Molecular Mass:
243.71 g/mol
Names and Synonyms:
4-(4-Fluorobenzoyl)Piperidine Hydrochloride
Methanone, (4-fluorophenyl)-4-piperidinyl-, hydrochloride (1:1)
Ketone, p-fluorophenyl 4-piperidyl, hydrochloride
Methanone, (4-fluorophenyl)-4-piperidinyl-, hydrochloride
4-(p-Fluorobenzoyl)piperidine hydrochloride
4-(4-Fluorobenzoyl)piperidine hydrochloride
4-Fluorophenyl 4-piperidinyl ketone hydrochloride
p-Fluorophenyl 4-piperidinyl ketone hydrochloride
(4-Fluorophenyl)(piperidin-4-yl)methanone hydrochloride
(4-Fluorophenyl)(4-piperidyl)methanone hydrochloride
Identifiers:
SMILES:
Cl.O=C(c1ccc(F)cc1)C1CCNCC1
InChI:
InChI=1S/C12H14FNO.ClH/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h1-4,10,14H,5-8H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.71 g/mol | CAS Common Chemistry |
| 243.70899999999995 g/mol | RDKit | |
| 243.08262 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=CC=C(F)C=C1)C2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14FNO.ClH/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h1-4,10,14H,5-8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GPKDBZQZPNOBGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Fluorobenzoyl)piperidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 2.4298 | RDKit |
| Molar Refractivity | 63.57220000000004 | RDKit |
