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Methanone, (2,4-Difluorophenyl)-4-Piperidinyl-, Hydrochloride (1:1)
CAS: 106266-04-0 | C12H14ClF2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106266-04-0
Molecular Formula:
C12H14ClF2NO
Molecular Mass:
261.70 g/mol
Names and Synonyms:
Methanone, (2,4-Difluorophenyl)-4-Piperidinyl-, Hydrochloride (1:1)
Methanone, (2,4-difluorophenyl)-4-piperidinyl-, hydrochloride (1:1)
Methanone, (2,4-difluorophenyl)-4-piperidinyl-, hydrochloride
4-(2,4-Difluorobenzoyl)piperidine hydrochloride
(2,4-Difluorophenyl)(piperidin-4-yl)methanone hydrochloride
Identifiers:
SMILES:
Cl.O=C(c1ccc(F)cc1F)C1CCNCC1
InChI:
InChI=1S/C12H13F2NO.ClH/c13-9-1-2-10(11(14)7-9)12(16)8-3-5-15-6-4-8;/h1-2,7-8,15H,3-6H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.70 g/mol | CAS Common Chemistry |
| 261.69899999999996 g/mol | RDKit | |
| 261.073198188 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=CC=C(F)C=C1F)C2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13F2NO.ClH/c13-9-1-2-10(11(14)7-9)12(16)8-3-5-15-6-4-8;/h1-2,7-8,15H,3-6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QPJONRGTWKXJLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, (2,4-difluorophenyl)-4-piperidinyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.5689 | RDKit |
| Molar Refractivity | 63.53020000000003 | RDKit |
