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Molecule
5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Amine
CAS: 10444-89-0 · C3H2F3N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10444-89-0
- Molecular Formula
- C3H2F3N3S
- Molecular Mass
- 169.13 g/mol
Identifiers
CAS Registry Number
10444-89-0
SMILES
N=c1[nH]nc(C(F)(F)F)s1
InChI Key
LTEUXHSAYOSFGQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H2F3N3S/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9)
Names and Synonyms
- 5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Amine Systematic Name
- 1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)- Synonym
- 1,3,4-Thiadiazole, 2-amino-5-(trifluoromethyl)- Synonym
- 5-(Trifluoromethyl)-1,3,4-thiadiazol-2-amine Synonym
- 2-Amino-5-(trifluoromethyl)-1,3,4-thiadiazole Synonym
- 2-Trifluoromethyl-5-amino-1,3,4-thiadiazole Synonym
- 5-Amino-2-(trifluoromethyl)-1,3,4-thiadiazole Synonym
- 5-Trifluoromethyl-2-amino-1,3,4-thiadiazole Synonym
- 2-Amino-5-trifluoromethyl-1,2,4-thiadizole Synonym
- NSC 231655 Synonym
- (5-Trifluoromethyl-1,3,4-thiadiazol-2-yl)amine Synonym
- 5-(Trifluoromethyl)-1,3,4-thiadiazole-2-amine Synonym
- 2-Amino-5-[4-(trifluoromethyl)]-1,3,4-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.13 g/mol | CAS Common Chemistry |
| 169.131 g/mol | RDKit | |
| 169.124 g/mol | chempirical lib | |
| 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 |
| 0.9695 | RDKit | |
| 0.96 | chempirical lib | |
| Molar Refractivity | 27.321400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.992152724 g/mol | RDKit |
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 = 169.13 g/mol. Edit any field — others recompute live.
