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(3S,4R)-4-(4-Fluorophenyl)-1-Methyl-3-Piperidinemethanol
CAS: 105812-81-5 | C13H18FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105812-81-5
Molecular Formula:
C13H18FNO
Molecular Mass:
223.29 g/mol
Names and Synonyms:
(3S,4R)-4-(4-Fluorophenyl)-1-Methyl-3-Piperidinemethanol
3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, (3S,4R)-
3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, (3S-trans)-
(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol
(-)-trans-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
Paroxol
(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
(-)-trans-4-(4′-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
[(3S,4R)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methanol
trans-(4R,3S)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
(-)-Paroxol
trans-Paroxol
((3S,4R)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl)methanol
Identifiers:
SMILES:
CN1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1
InChI:
InChI=1S/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-/m0/s1
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 | 223.29 g/mol | CAS Common Chemistry |
| 223.29099999999997 g/mol | RDKit | |
| 223.137242416 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C2CCN(C)CC2CO | CAS Common Chemistry |
| InChI | InChI=1S/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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CXRHUYYZISIIMT-AAEUAGOBSA-N | CAS Common Chemistry |
| Name | (3S,4R)-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 |
| LogP | 1.8533 | RDKit |
| Molar Refractivity | 61.830800000000046 | RDKit |
