Molecule ID: 444888

IUPAC Name: [(1R,2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propoxy]-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phosphinic acid

Description: The molecule is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It derives from a chloramphenicol.

SMILES: O=C(Nc1ccc(CP(=O)(O)O[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](CO)N=C(O)C(Cl)Cl)cc1)C(F)(F)F

SELFIES: [O][=C][Branch2][Branch1][Branch2][N][C][=C][C][=C][Branch2][Ring2][O][C][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F]

InChI: InChI=1S/C20H19Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-17,29H,9-10H2,(H,26,31)(H,27,30)(H,34,35)/t15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: 2.1