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Molecule
3-[(Trifluoromethyl)Thio]Benzenamine
CAS: 369-68-6 · C7H6F3NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 369-68-6
- Molecular Formula
- C7H6F3NS
- Molecular Mass
- 193.19 g/mol
Identifiers
CAS Registry Number
369-68-6
SMILES
Nc1cccc(SC(F)(F)F)c1
InChI Key
DENPAKQJZNDKEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
Names and Synonyms
- 3-[(Trifluoromethyl)Thio]Benzenamine Systematic Name
- Benzenamine, 3-[(trifluoromethyl)thio]- Synonym
- Aniline, m-[(trifluoromethyl)thio]- Synonym
- 3-[(Trifluoromethyl)thio]benzenamine Synonym
- m-(Trifluoromethylthio)aniline Synonym
- 3-Trifluoromethylthioaniline Synonym
- 3-Aminophenyl trifluoromethyl sulfide Synonym
- (3-((Trifluoromethyl)thio)phenyl)amine Synonym
- 3-(Trifluoromethylthio)benzenamine Synonym
- 3-Trifluoromethylsulfanylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.19 g/mol | CAS Common Chemistry |
| 193.19299999999998 g/mol | RDKit | |
| 193.193 g/mol | RDKit | |
| 193.186 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)SC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DENPAKQJZNDKEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(Trifluoromethyl)thio]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.880700000000001 | RDKit |
| 2.8807 | RDKit | |
| 2.77 | chempirical lib | |
| Molar Refractivity | 42.766400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 193.017304852 g/mol | RDKit |
| Boiling Point | 108-110 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 193.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3NS.
