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Molecule
3-Pyridinecarboximidamide, 6-(Trifluoromethyl)-, Hydrochloride (1:1)
CAS: 221313-11-7 · C7H7ClF3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 221313-11-7
- Molecular Formula
- C7H7ClF3N3
- Molecular Mass
- 225.60 g/mol
Identifiers
CAS Registry Number
221313-11-7
SMILES
Cl.N=C(N)c1ccc(C(F)(F)F)nc1
InChI Key
HUKUESHULWUKHP-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Pyridinecarboximidamide, 6-(Trifluoromethyl)-, Hydrochloride (1:1) Systematic Name
- 3-Pyridinecarboximidamide, 6-(trifluoromethyl)-, hydrochloride (1:1) Synonym
- 3-Pyridinecarboximidamide, 6-(trifluoromethyl)-, monohydrochloride Synonym
- 6-(Trifluoromethyl)pyridine-3-amidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.60 g/mol | CAS Common Chemistry |
| 225.60099999999997 g/mol | RDKit | |
| 225.601 g/mol | RDKit | |
| 225.598 g/mol | chempirical lib | |
| 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 |
| 62.76 Ų | RDKit | |
| LogP | 1.8062699999999996 | RDKit |
| 1.8063 | RDKit | |
| Molar Refractivity | 47.503099999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 225.028059564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 225.60 g/mol. Edit any field — others recompute live.
