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Molecule
2-(Trifluoromethyl)-10H-Phenothiazine
CAS: 92-30-8 · C13H8F3NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-30-8
- Molecular Formula
- C13H8F3NS
- Molecular Mass
- 267.27 g/mol
Identifiers
CAS Registry Number
92-30-8
SMILES
FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChI Key
RKGYJVASTMCSHZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H
Names and Synonyms
- 2-(Trifluoromethyl)-10H-Phenothiazine Synonym
- 10H-Phenothiazine, 2-(trifluoromethyl)- Synonym
- Phenothiazine, 2-(trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)-10H-phenothiazine Synonym
- 2-(Trifluoromethyl)phenothiazine Synonym
- NSC 50438 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.27 g/mol | CAS Common Chemistry |
| 267.27500000000003 g/mol | RDKit | |
| 267.275 g/mol | RDKit | |
| 267.268 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC=C2SC=3C=CC=CC3NC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H | CAS Common Chemistry |
| InChI Key | InChIKey=RKGYJVASTMCSHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)-10H-phenothiazine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 4.9136000000000015 | RDKit |
| 4.9136 | RDKit | |
| Molar Refractivity | 65.29170000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 267.032954916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
0 ppm
| 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.
External Resources
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MW = 267.27 g/mol. Edit any field — others recompute live.
