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N-Hydroxy-4-(Trifluoromethyl)-3-Pyridinecarboximidamide
CAS: 175204-85-0 | C7H6F3N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175204-85-0
Molecular Formula:
C7H6F3N3O
Molecular Mass:
205.14 g/mol
Names and Synonyms:
N-Hydroxy-4-(Trifluoromethyl)-3-Pyridinecarboximidamide
3-Pyridinecarboximidamide, N-hydroxy-4-(trifluoromethyl)-
N-Hydroxy-4-(trifluoromethyl)-3-pyridinecarboximidamide
Identifiers:
SMILES:
N=C(NO)c1cnccc1C(F)(F)F
InChI:
InChI=1S/C7H6F3N3O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13-14/h1-3,14H,(H2,11,13)
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 | 205.14 g/mol | CAS Common Chemistry |
| 205.13899999999995 g/mol | RDKit | |
| 205.046296472 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CN=CC1C(=N)NO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N3O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13-14/h1-3,14H,(H2,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=TWNDDLQXEIPJNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Hydroxy-4-(trifluoromethyl)-3-pyridinecarboximidamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.0 Ų | RDKit |
| LogP | 1.40457 | RDKit |
| Molar Refractivity | 40.9899 | RDKit |
