| CAS Number | 454-05-7 |
| Catalog Number | AG00I8IC(AGN-PC-05XMZ3) |
| Chemical Name | 3'-Trifluoromethylacetophenone semicarbazone |
| IUPAC Name | [(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]urea |
| InChI | InChI=1S/C10H10F3N3O/c1-6(15-16-9(14)17)7-3-2-4-8(5-7)10(11,12)13/h2-5H,1H3,(H3,14,16,17)/b15-6+ |
| InChI Key | DZATUGRJMFZZBW-GIDUJCDVSA-N |
| MDL Number | MFCD17588465 |
| Molecular Formula | C10H10F3N3O |
| Molecular Weight | 245.2011 |
| SMILES | NC(=O)N/N=C(/c1cccc(c1)C(F)(F)F)C |
| Synonyms | CHEMBL330503,
454-05-7,
2-(1-(3-(Trifluoromethyl)phenyl)ethylidene)hydrazinecarboxamide,
BDBM50114656,
AKOS001004149,
(1E)-1-[3-(trifluoromethyl)phenyl]ethan-1-one semicarbazone,
Hydrazinecarboxamide, 2-[1-[3-(trifluoromethyl)phenyl]ethylidene]-,
CID10900890,
[1-[3-(trifluoromethyl)phenyl]ethylideneamino]urea,
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| Complexity | 314 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 245.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.205g/mol |
| Monoisotopic Mass | 245.078g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 67.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number