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Molecule
Rel-(3R,4S)-4-(4-Fluorophenyl)-1-Methyl-3-Piperidinemethanol
CAS: 109887-53-8 · C13H18FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109887-53-8
- Molecular Formula
- C13H18FNO
- Molecular Mass
- 223.29 g/mol
Identifiers
CAS Registry Number
109887-53-8
SMILES
CN1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1
InChI Key
CXRHUYYZISIIMT-BJBPJPDTNA-N
InChI
InChI=1/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/s2
Names and Synonyms
- Rel-(3R,4S)-4-(4-Fluorophenyl)-1-Methyl-3-Piperidinemethanol Synonym
- 3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, (3R,4S)-rel- Synonym
- 3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, trans-(±)- Synonym
- rel-(3R,4S)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol Synonym
- trans-4-(p-Fluorophenyl)-1-methyl-3-piperidinecarbinol Synonym
- 3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, trans- Synonym
- (±)-trans-4-(4-Fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidine Synonym
- trans-4-(4-Fluorophenyl)-3-hydroxymethyl-N-methylpiperidine Synonym
- (±)-trans-4-(p-Fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidine Synonym
- trans-N-Methyl-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine Synonym
- trans-4-(4-Fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidine Synonym
- (±)-trans-4-(4′-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine Synonym
- trans-3-Hydroxymethyl-4-(4-fluorophenyl)-N-methylpiperidine Synonym
- (±)-Paroxol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.29 g/mol | CAS Common Chemistry |
| 223.29099999999997 g/mol | RDKit | |
| 223.291 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C2CCN(C)CC2CO | CAS Common Chemistry |
| InChI | InChI=1/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=CXRHUYYZISIIMT-BJBPJPDTNA-N | CAS Common Chemistry |
| Melting Point | 122.5-122.9 °C | CAS Common Chemistry |
| Name | rel-(3R,4S)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol | 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 | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 1.8533 | RDKit |
| Molar Refractivity | 61.830800000000046 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 223.137242416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 223.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18FNO.
