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Molecule
4-(Trifluoromethyl)-2-Thiazolamine
CAS: 349-49-5 · C4H3F3N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 349-49-5
- Molecular Formula
- C4H3F3N2S
- Molecular Mass
- 168.14 g/mol
Identifiers
CAS Registry Number
349-49-5
SMILES
N=c1[nH]c(C(F)(F)F)cs1
InChI Key
OVMGTNMCYLZGLS-UHFFFAOYSA-N
InChI
InChI=1S/C4H3F3N2S/c5-4(6,7)2-1-10-3(8)9-2/h1H,(H2,8,9)
Names and Synonyms
- 4-(Trifluoromethyl)-2-Thiazolamine Synonym
- 2-Thiazolamine, 4-(trifluoromethyl)- Synonym
- Thiazole, 2-amino-4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)-2-thiazolamine Synonym
- 2-Amino-4-trifluoromethylthiazole Synonym
- 4-Trifluoromethyl-2-aminothiazole Synonym
- 2-Amino-4-trifluoromethyl-1,3-thiazole Synonym
- 4-(Trifluoromethyl)thiazol-2-amine Synonym
- 4-(Trifluoromethyl)-1,3-thiazol-2-amine Synonym
- (4-Trifluoromethylthiazol-2-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.14 g/mol | CAS Common Chemistry |
| 168.14300000000003 g/mol | RDKit | |
| 168.143 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F3N2S/c5-4(6,7)2-1-10-3(8)9-2/h1H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=OVMGTNMCYLZGLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)-2-thiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.57447 | RDKit |
| 1.5745 | RDKit | |
| Molar Refractivity | 29.526400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.996903756 g/mol | RDKit |
| Boiling Point | 110-114 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 168.14 g/mol. Edit any field — others recompute live.
