| CAS Number | 1223105-85-8 |
| Catalog Number | AG00A532(AGN-PC-0WAZ9B) |
| Chemical Name | 3-(3,5-bis(trifluoroMethyl)phenylaMino)-4-Methoxycyclobut-3-ene-1,2-dione |
| IUPAC Name | 3-[3,5-bis(trifluoromethyl)anilino]-4-methoxycyclobut-3-ene-1,2-dione |
| InChI | InChI=1S/C13H7F6NO3/c1-23-11-8(9(21)10(11)22)20-7-3-5(12(14,15)16)2-6(4-7)13(17,18)19/h2-4,20H,1H3 |
| InChI Key | JNTMYYXPKRCJGA-UHFFFAOYSA-N |
| MDL Number | MFCD28016150 |
| Molecular Formula | C13H7F6NO3 |
| Molecular Weight | 339.1900 |
| SMILES | O=C1C(C(NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C1OC)=O |
| Synonyms | 1223105-85-8,
3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-methoxycyclobut-3-ene-1,2-dione,
3-((3,5-Bis(trifluoromethyl)phenyl)amino)-4-methoxycyclobut-3-ene-1,2-dione,
SCHEMBL15256125,
KS-000024FD,
AKOS022193579,
ZINC100543161,
DK-0701,
JNTMYYXPKRCJGA-UHFFFAOYSA-N,
|
| Complexity | 529 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 339.033g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 339.193g/mol |
| Monoisotopic Mass | 339.033g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
Lot Number