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Molecule
4-(4-Fluorobenzoyl)Piperidine Hydrochloride
CAS: 25519-78-2 · C12H15ClFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25519-78-2
- Molecular Formula
- C12H15ClFNO
- Molecular Mass
- 243.71 g/mol
Identifiers
CAS Registry Number
25519-78-2
SMILES
Cl.O=C(c1ccc(F)cc1)C1CCNCC1
InChI Key
GPKDBZQZPNOBGM-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(4-Fluorobenzoyl)Piperidine Hydrochloride Synonym
- Methanone, (4-fluorophenyl)-4-piperidinyl-, hydrochloride (1:1) Synonym
- Ketone, p-fluorophenyl 4-piperidyl, hydrochloride Synonym
- Methanone, (4-fluorophenyl)-4-piperidinyl-, hydrochloride Synonym
- 4-(p-Fluorobenzoyl)piperidine hydrochloride Synonym
- 4-(4-Fluorobenzoyl)piperidine hydrochloride Synonym
- 4-Fluorophenyl 4-piperidinyl ketone hydrochloride Synonym
- p-Fluorophenyl 4-piperidinyl ketone hydrochloride Synonym
- (4-Fluorophenyl)(piperidin-4-yl)methanone hydrochloride Synonym
- (4-Fluorophenyl)(4-piperidyl)methanone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.71 g/mol | CAS Common Chemistry |
| 243.70899999999995 g/mol | RDKit | |
| 243.709 g/mol | RDKit | |
| 243.706 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 243.08262 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 = 243.71 g/mol. Edit any field — others recompute live.
