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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
Names and Synonyms:
4-(Trifluoromethyl)-2-Thiazolamine
2-Thiazolamine, 4-(trifluoromethyl)-
Thiazole, 2-amino-4-(trifluoromethyl)-
4-(Trifluoromethyl)-2-thiazolamine
2-Amino-4-trifluoromethylthiazole
4-Trifluoromethyl-2-aminothiazole
2-Amino-4-trifluoromethyl-1,3-thiazole
4-(Trifluoromethyl)thiazol-2-amine
4-(Trifluoromethyl)-1,3-thiazol-2-amine
(4-Trifluoromethylthiazol-2-yl)amine
Identifiers:
SMILES:
N=c1[nH]c(C(F)(F)F)cs1
InChI:
InChI=1S/C4H3F3N2S/c5-4(6,7)2-1-10-3(8)9-2/h1H,(H2,8,9)
Key Properties
Boiling Point
110-114 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
58-60 °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 | 168.14 g/mol | CAS Common Chemistry |
| 168.14300000000003 g/mol | RDKit | |
| 167.996903756 g/mol | RDKit | |
| Boiling Point | 110-114 °C @ Press: 9 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 29.526400000000002 | RDKit |
