Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

FOV

Summary
Name:N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethanesulfonyl)aniline
Formula:C13 H7 Cl F4 N2 O4 S
Formal charge:0
Formula weight:398.717 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethanesulfonyl)aniline
OpenEye OEToolkits3.1.0.0~{N}-(3-chloranyl-5-fluoranyl-phenyl)-2-nitro-4-(trifluoromethylsulfonyl)aniline

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1cc(F)cc(Nc2ccc(cc2[N+]([O-])=O)S(=O)(=O)C(F)(F)F)c1
InChIInChI1.06InChI=1S/C13H7ClF4N2O4S/c14-7-3-8(15)5-9(4-7)19-11-2-1-10(6-12(11)20(21)22)25(23,24)13(16,17)18/h1-6,19H
InChIKeyInChI1.06QONODMQQXMILPX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385[O-][N+](=O)c1cc(ccc1Nc2cc(F)cc(Cl)c2)[S](=O)(=O)C(F)(F)F
SMILESCACTVS3.385[O-][N+](=O)c1cc(ccc1Nc2cc(F)cc(Cl)c2)[S](=O)(=O)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c(cc1S(=O)(=O)C(F)(F)F)[N+](=O)[O-])Nc2cc(cc(c2)Cl)F
SMILESOpenEye OEToolkits3.1.0.0c1cc(c(cc1S(=O)(=O)C(F)(F)F)[N+](=O)[O-])Nc2cc(cc(c2)Cl)F

257179

PDB entries from 2026-07-29

PDB statisticsPDBj update infoContact PDBjnumon