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Trifluoperazine Hydrochloride
CAS: 440-17-5 | C21H26Cl2F3N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
440-17-5
Molecular Formula:
C21H26Cl2F3N3S
Molecular Mass:
480.43 g/mol
Names and Synonyms:
Trifluoperazine Hydrochloride
10H-Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-, hydrochloride (1:2)
Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-, dihydrochloride
10H-Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-, dihydrochloride
Trifluoperazine dihydrochloride
2-Trifluoromethyl-10-[3′-(1-methyl-4-piperazinyl)propyl]phenothiazine dihydrochloride
Fluoperazine
Trifluoperazine hydrochloride
Trifluoroperazine hydrochloride
Stelazine
Jatroneural
2-Trifluoromethyl-10-[3-(1-methyl-4-piperazinyl)propyl]phenothiazine dihydrochloride
Triphthazine dihydrochloride
Tryptazine dihydrochloride
Eskazine
Trifluoroperazine dihydrochloride
SKF 5019
Terfluzine
Triftazin
Tryptazine
Triphthazine
Eskazinyl
Trazine
Modalina
Triphthasine
TFP
Stellasil
10-[3-(4-Methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
Identifiers:
SMILES:
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl
InChI:
InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H
Key Properties
Melting Point
242-243 °C
CAS Common Chemistry
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 | 480.43 g/mol | CAS Common Chemistry |
| 480.4270000000002 g/mol | RDKit | |
| 479.117658852 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=BXDAOUXDMHXPDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-243 °C | CAS Common Chemistry |
| Name | Trifluoperazine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.72 Ų | RDKit |
| LogP | 5.7892000000000055 | RDKit |
| Molar Refractivity | 122.06500000000005 | RDKit |
