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5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Amine
CAS: 10444-89-0 | C3H2F3N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10444-89-0
Molecular Formula:
C3H2F3N3S
Molecular Mass:
169.13 g/mol
Names and Synonyms:
5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Amine
1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)-
1,3,4-Thiadiazole, 2-amino-5-(trifluoromethyl)-
5-(Trifluoromethyl)-1,3,4-thiadiazol-2-amine
2-Amino-5-(trifluoromethyl)-1,3,4-thiadiazole
2-Trifluoromethyl-5-amino-1,3,4-thiadiazole
5-Amino-2-(trifluoromethyl)-1,3,4-thiadiazole
5-Trifluoromethyl-2-amino-1,3,4-thiadiazole
2-Amino-5-trifluoromethyl-1,2,4-thiadizole
NSC 231655
(5-Trifluoromethyl-1,3,4-thiadiazol-2-yl)amine
5-(Trifluoromethyl)-1,3,4-thiadiazole-2-amine
2-Amino-5-[4-(trifluoromethyl)]-1,3,4-thiadiazole
Identifiers:
SMILES:
N=c1[nH]nc(C(F)(F)F)s1
InChI:
InChI=1S/C3H2F3N3S/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9)
Key Properties
Melting Point
235 °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 | 169.13 g/mol | CAS Common Chemistry |
| 169.131 g/mol | RDKit | |
| 168.992152724 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NN=C(S1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H2F3N3S/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LTEUXHSAYOSFGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235 °C | CAS Common Chemistry |
| Name | 5-(Trifluoromethyl)-1,3,4-thiadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.96947 | RDKit |
| Molar Refractivity | 27.321400000000004 | RDKit |
