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Molecule
5-(Trifluoromethyl)-2-Pyridinemethanamine
CAS: 164341-39-3 · C7H7F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 164341-39-3
- Molecular Formula
- C7H7F3N2
- Molecular Mass
- 176.14 g/mol
Identifiers
CAS Registry Number
164341-39-3
SMILES
NCc1ccc(C(F)(F)F)cn1
InChI Key
HVQOLQUEKRHKKJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7F3N2/c8-7(9,10)5-1-2-6(3-11)12-4-5/h1-2,4H,3,11H2
Names and Synonyms
- 5-(Trifluoromethyl)-2-Pyridinemethanamine Systematic Name
- 2-Pyridinemethanamine, 5-(trifluoromethyl)- Synonym
- 5-(Trifluoromethyl)-2-pyridinemethanamine Synonym
- C-(5-Trifluoromethylpyridin-2-yl)methylamine Synonym
- 2-Aminomethyl-5-(trifluoromethyl)pyridine Synonym
- [[5-(Trifluoromethyl)pyridin-2-yl]methyl]amine Synonym
- (5-(Trifluoromethyl)pyridin-2-yl)methanamine Synonym
- [5-(Trifluoromethyl)-2-pyridyl]methanamine Synonym
- [[5-(Trifluoromethyl)-2-pyridyl]methyl]amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.141 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F3N2/c8-7(9,10)5-1-2-6(3-11)12-4-5/h1-2,4H,3,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HVQOLQUEKRHKKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Trifluoromethyl)-2-pyridinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 1.5591 | RDKit |
| Molar Refractivity | 37.130400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 176.056132884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 176.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7F3N2.
