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Molecule
Trifluoperazine
CAS: 117-89-5 · C21H24F3N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-89-5
- Molecular Formula
- C21H24F3N3S
- Molecular Mass
- 407.50 g/mol
Identifiers
CAS Registry Number
117-89-5
SMILES
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChI Key
ZEWQUBUPAILYHI-UHFFFAOYSA-N
InChI
InChI=1S/C21H24F3N3S/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
Names and Synonyms
- Trifluoperazine Common Name
- 10H-Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)- Synonym
- Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)- Synonym
- 10-[3-(4-Methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine Synonym
- RP 7623 Synonym
- Trifluoperazine Synonym
- 2-Trifluoromethyl-10-[3′-(1-methyl-4-piperazinyl)propyl]phenothiazine Synonym
- Trifluoromethylperazine Synonym
- Trifluperazine Synonym
- Trifluoroperazine Synonym
- Trifluoperazin Synonym
- Triflurin Synonym
- Triperazine Synonym
- TFP Synonym
- Flurazine Synonym
- NSC 17474 Synonym
- 10-[3-(4-Methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.50 g/mol | CAS Common Chemistry |
| 407.50500000000017 g/mol | RDKit | |
| 407.505 g/mol | RDKit | |
| 409.391 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24F3N3S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEWQUBUPAILYHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.0 °C | CAS Common Chemistry |
| Name | Trifluoperazine | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 |
| 9.03 Ų | chempirical lib | |
| LogP | 4.945600000000005 | RDKit |
| 4.9456 | RDKit | |
| 5.2 | chempirical lib | |
| Molar Refractivity | 107.56900000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 407.164303428 g/mol | RDKit |
| Boiling Point | 202-210 °C @ 0.6 Torr | CAS Common Chemistry |
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.
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MW = 407.50 g/mol. Edit any field — others recompute live.
