| CAS Number | 1270542-79-4 |
| Catalog Number | AG01FFXB(AGN-PC-3H4AI6) |
| Chemical Name | 1-[3-Nitro-5-(trifluoromethyl)phenyl]ethylamine |
| IUPAC Name | 1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine |
| InChI | InChI=1S/C9H9F3N2O2/c1-5(13)6-2-7(9(10,11)12)4-8(3-6)14(15)16/h2-5H,13H2,1H3 |
| InChI Key | RZBQSBXQOWBINI-UHFFFAOYSA-N |
| MDL Number | MFCD18709759 |
| Molecular Formula | C9H9F3N2O2 |
| Molecular Weight | 234.1752 |
| SMILES | [N+](=O)([O-])C=1C=C(C=C(C1)C(F)(F)F)C(C)N |
| Synonyms | 1-[3-Nitro-5-(trifluoromethyl)phenyl]ethylamine,
1270542-79-4,
|
| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.178g/mol |
| Monoisotopic Mass | 234.062g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 71.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
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