Back to Search
Molecule
Flupentixol Dihydrochloride
CAS: 2413-38-9 · C23H27Cl2F3N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2413-38-9
- Molecular Formula
- C23H27Cl2F3N2OS
- Molecular Mass
- 507.45 g/mol
Identifiers
CAS Registry Number
2413-38-9
SMILES
Cl.Cl.OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChI Key
IOVDQEIIMOZNNA-UHFFFAOYSA-N
InChI
InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H
Names and Synonyms
- Flupentixol Dihydrochloride Synonym
- 1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-, hydrochloride (1:2) Synonym
- 1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]-, dihydrochloride Synonym
- 1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-, dihydrochloride Synonym
- FX 703 Synonym
- Flupentixol dihydrochloride Synonym
- Flupentixol hydrochloride Synonym
- Emergil Synonym
- Siplarol Synonym
- Metamin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.45 g/mol | CAS Common Chemistry |
| 507.4490000000002 g/mol | RDKit | |
| 507.449 g/mol | RDKit | |
| 509.329 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C2SC=3C=CC=CC3C(=CCCN4CCN(CCO)CC4)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=IOVDQEIIMOZNNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-239 °C @ Solvent: Ethanol, Methanol | CAS Common Chemistry |
| Name | Flupentixol dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.71 Ų | RDKit |
| 26.25 Ų | chempirical lib | |
| LogP | 5.445300000000006 | RDKit |
| 5.4453 | RDKit | |
| Molar Refractivity | 128.16680000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| Exact Mass | 506.117324504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 507.45 g/mol. Edit any field — others recompute live.
