| CAS Number | 1873358-87-2 |
| Catalog Number | AG01ENI6(AGN-PC-3H45M8) |
| Chemical Name | N-[2'-Fluoro-4'-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl][1,1'biphenyl]-4-yl]-2-nitrobenzeneacetamide |
| IUPAC Name | N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-2-(2-nitrophenyl)acetamide |
| InChI | InChI=1S/C23H15F7N2O4/c24-18-12-15(21(34,22(25,26)27)23(28,29)30)7-10-17(18)13-5-8-16(9-6-13)31-20(33)11-14-3-1-2-4-19(14)32(35)36/h1-10,12,34H,11H2,(H,31,33) |
| InChI Key | MNVXADPCMINSEC-UHFFFAOYSA-N |
| MDL Number | MFCD31656707 |
| Molecular Formula | C23H15F7N2O4 |
| Molecular Weight | 516.3650 |
| SMILES | FC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)O)C1=CC=C(C=C1)NC(CC1=C(C=CC=C1)[N+](=O)[O-])=O |
| Synonyms | XY 018,
1873358-87-2,
N-[2'-Fluoro-4'-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl][1,1'biphenyl]-4-yl]-2-nitrobenzeneacetamide,
SCHEMBL19149740,
XY-018,
AKOS034834098,
J3.525.408K,
|
| Complexity | 764 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 516.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 516.372g/mol |
| Monoisotopic Mass | 516.092g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 95.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number