| CAS Number | 1799580-70-3 |
| Catalog Number | AG01DUGG(AGN-PC-0ALKIJ) |
| Chemical Name | 3-(aminomethyl)-4-(trifluoromethyl)pyridin-1-ium-1-olate |
| IUPAC Name | [1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methanamine |
| InChI | InChI=1S/C7H7F3N2O/c8-7(9,10)6-1-2-12(13)4-5(6)3-11/h1-2,4H,3,11H2 |
| InChI Key | UWKFOLKCXQGJMI-UHFFFAOYSA-N |
| MDL Number | MFCD06213603 |
| Molecular Formula | C7H7F3N2O |
| Molecular Weight | 192.1385 |
| SMILES | NCc1c[n+]([O-])ccc1C(F)(F)F |
| Synonyms | 3-(Aminomethyl)-4-(trifluoromethyl)pyridine 1-oxide,
771572-82-8,
1799580-70-3,
ZINC44249991,
AKOS006293325,
3-(Aminomethyl)-4-(trifluoromethyl)pyridine1-oxide,
[1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]methanamine,
3-(aminomethyl)-4-(trifluoromethyl)pyridin-1-ium-1-olate,
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| Complexity | 174 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.141g/mol |
| Monoisotopic Mass | 192.051g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 51.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.4 |
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Certificate of Analysis
Lot Number