data_A1D8Z
# 
_chem_comp.id                                    A1D8Z 
_chem_comp.name                                  "3,5-bis(trifluoromethyl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F6 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3,5-Di(trifluoromethyl)aniline" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-11 
_chem_comp.pdbx_modified_date                    2025-06-06 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        229.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8Z 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8ZT1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1D8Z C10  C1 C 0 1 Y N N N N N 104.666 105.871 119.419 -1.199 -0.098 0.004  C10  A1D8Z 1  
A1D8Z C15  C2 C 0 1 Y N N N N N 103.347 106.264 119.584 -1.202 -1.479 0.003  C15  A1D8Z 2  
A1D8Z N01  N1 N 0 1 N N N N N N 101.263 106.259 120.856 -0.000 -3.572 -0.001 N01  A1D8Z 3  
A1D8Z C02  C3 C 0 1 Y N N N N N 102.638 105.839 120.683 -0.000 -2.175 0.001  C02  A1D8Z 4  
A1D8Z C03  C4 C 0 1 Y N N N N N 103.220 105.021 121.624 1.202  -1.479 -0.000 C03  A1D8Z 5  
A1D8Z C04  C5 C 0 1 Y N N N N N 104.539 104.616 121.468 1.199  -0.098 0.001  C04  A1D8Z 6  
A1D8Z C05  C6 C 0 1 N N N N N N 105.254 103.714 122.476 2.502  0.658  -0.000 C05  A1D8Z 7  
A1D8Z F06  F1 F 0 1 N N N N N N 105.659 102.557 121.877 2.573  1.463  -1.142 F06  A1D8Z 8  
A1D8Z F07  F2 F 0 1 N N N N N N 104.480 103.419 123.553 2.576  1.462  1.143  F07  A1D8Z 9  
A1D8Z F08  F3 F 0 1 N N N N N N 106.346 104.380 122.931 3.567  -0.249 -0.002 F08  A1D8Z 10 
A1D8Z C09  C7 C 0 1 Y N N N N N 105.251 105.047 120.365 0.000  0.592  0.003  C09  A1D8Z 11 
A1D8Z C11  C8 C 0 1 N N N N N N 105.510 106.316 118.222 -2.502 0.658  -0.000 C11  A1D8Z 12 
A1D8Z F12  F4 F 0 1 N N N N N N 106.717 106.769 118.669 -3.567 -0.249 -0.005 F12  A1D8Z 13 
A1D8Z F13  F5 F 0 1 N N N N N N 104.934 107.330 117.516 -2.579 1.462  1.142  F13  A1D8Z 14 
A1D8Z F14  F6 F 0 1 N N N N N N 105.696 105.247 117.399 -2.571 1.463  -1.142 F14  A1D8Z 15 
A1D8Z H151 H1 H 0 0 N N N N N N 102.877 106.903 118.851 -2.138 -2.017 0.004  H151 A1D8Z 16 
A1D8Z H011 H2 H 0 0 N N N N N N 100.897 105.865 121.699 -0.840 -4.057 -0.001 H011 A1D8Z 17 
A1D8Z H012 H3 H 0 0 N N N N N N 101.224 107.257 120.911 0.840  -4.057 -0.002 H012 A1D8Z 18 
A1D8Z H031 H4 H 0 0 N N N N N N 102.652 104.695 122.482 2.138  -2.017 -0.002 H031 A1D8Z 19 
A1D8Z H091 H5 H 0 0 N N N N N N 106.278 104.737 120.239 0.000  1.672  0.004  H091 A1D8Z 20 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1D8Z F14 C11  SING N N 1  
A1D8Z F13 C11  SING N N 2  
A1D8Z C11 F12  SING N N 3  
A1D8Z C11 C10  SING N N 4  
A1D8Z C10 C15  DOUB Y N 5  
A1D8Z C10 C09  SING Y N 6  
A1D8Z C15 C02  SING Y N 7  
A1D8Z C09 C04  DOUB Y N 8  
A1D8Z C02 N01  SING N N 9  
A1D8Z C02 C03  DOUB Y N 10 
A1D8Z C04 C03  SING Y N 11 
A1D8Z C04 C05  SING N N 12 
A1D8Z F06 C05  SING N N 13 
A1D8Z C05 F08  SING N N 14 
A1D8Z C05 F07  SING N N 15 
A1D8Z C15 H151 SING N N 16 
A1D8Z N01 H011 SING N N 17 
A1D8Z N01 H012 SING N N 18 
A1D8Z C03 H031 SING N N 19 
A1D8Z C09 H091 SING N N 20 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1D8Z InChI            InChI                1.06  "InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2" 
A1D8Z InChIKey         InChI                1.06  CDIDGWDGQGVCIB-UHFFFAOYSA-N                                          
A1D8Z SMILES_CANONICAL CACTVS               3.385 "Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F"                                      
A1D8Z SMILES           CACTVS               3.385 "Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F"                                      
A1D8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1C(F)(F)F)N)C(F)(F)F"                                      
A1D8Z SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1C(F)(F)F)N)C(F)(F)F"                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1D8Z 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3,5-bis(trifluoromethyl)aniline" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D8Z 
_pdbx_chem_comp_synonyms.name         "3,5-Di(trifluoromethyl)aniline" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8Z "Create component" 2024-06-11 PDBC 
A1D8Z "Initial release"  2025-06-11 RCSB 
# 
