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3-Pyridinecarboximidamide, 6-(Trifluoromethyl)-, Hydrochloride (1:1)
CAS: 221313-11-7 | C7H7ClF3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
221313-11-7
Molecular Formula:
C7H7ClF3N3
Molecular Mass:
225.60 g/mol
Names and Synonyms:
3-Pyridinecarboximidamide, 6-(Trifluoromethyl)-, Hydrochloride (1:1)
3-Pyridinecarboximidamide, 6-(trifluoromethyl)-, hydrochloride (1:1)
3-Pyridinecarboximidamide, 6-(trifluoromethyl)-, monohydrochloride
6-(Trifluoromethyl)pyridine-3-amidine hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)c1ccc(C(F)(F)F)nc1
InChI:
InChI=1S/C7H6F3N3.ClH/c8-7(9,10)5-2-1-4(3-13-5)6(11)12;/h1-3H,(H3,11,12);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 225.60 g/mol | CAS Common Chemistry |
| 225.60099999999997 g/mol | RDKit | |
| 225.028059564 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C1=NC=C(C=C1)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N3.ClH/c8-7(9,10)5-2-1-4(3-13-5)6(11)12;/h1-3H,(H3,11,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=HUKUESHULWUKHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyridinecarboximidamide, 6-(trifluoromethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.760000000000005 Ų | RDKit |
| LogP | 1.8062699999999996 | RDKit |
| Molar Refractivity | 47.503099999999996 | RDKit |
