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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!
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Bulk Quote| IUPAC name | (Z)-but-2-enedioic acid;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine |
| canonical smiles | COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O |
| inchi | InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1- |
| inchi key | LFMYNZPAVPMEGP-PIDGMYBPSA-N |
| molecular formula | C19H25F3N2O6 |
| synonyms | |
| Compound Description |
| Molecular Weight: | 434.4 g/mol |
| Hydrogen Bond Donor Count: | 3 |
| Hydrogen Bond Acceptor Count: | 11 |
| Rotatable Bond Count: | 11 |
| Exact Mass: | 434.16647101 g/mol |
| Monoisotopic Mass: | 434.16647101 g/mol |
| Topological Polar Surface Area: | 131 Ų |
| Heavy Atom Count: | 30 |
| Formal Charge: | 0 |
| Complexity: | 446 |
| Isotope Atom Count: | 0 |
| Defined Atom Stereocenter Count: | 0 |
| Undefined Atom Stereocenter Count: | 0 |
| Defined Bond Stereocenter Count: | 2 |
| Undefined Bond Stereocenter Count: | 0 |
| Covalently-Bonded Unit Count: | 2 |
| Compound Is Canonicalized: | Yes |
| Related Compounds |
| hazard signal | Danger |
| hazard classes and categories | |
| precautionary statement codes | P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P333+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 |
| hazard statements |
