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Molecule
Methanone, (2,4-Difluorophenyl)-4-Piperidinyl-, Hydrochloride (1:1)
CAS: 106266-04-0 · C12H14ClF2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106266-04-0
- Molecular Formula
- C12H14ClF2NO
- Molecular Mass
- 261.70 g/mol
Identifiers
CAS Registry Number
106266-04-0
SMILES
Cl.O=C(c1ccc(F)cc1F)C1CCNCC1
InChI Key
QPJONRGTWKXJLG-UHFFFAOYSA-N
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
Names and Synonyms
- Methanone, (2,4-Difluorophenyl)-4-Piperidinyl-, Hydrochloride (1:1) Synonym
- Methanone, (2,4-difluorophenyl)-4-piperidinyl-, hydrochloride (1:1) Synonym
- Methanone, (2,4-difluorophenyl)-4-piperidinyl-, hydrochloride Synonym
- 4-(2,4-Difluorobenzoyl)piperidine hydrochloride Synonym
- (2,4-Difluorophenyl)(piperidin-4-yl)methanone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.70 g/mol | CAS Common Chemistry |
| 261.69899999999996 g/mol | RDKit | |
| 261.699 g/mol | RDKit | |
| 261.696 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 261.073198188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 261.70 g/mol. Edit any field — others recompute live.
