data_ICF
# 
_chem_comp.id                                    ICF 
_chem_comp.name                                  "1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 Cl F5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ISOFLURANE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        184.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XZ3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
ICF FAC  FAC  F  0 1 N N N 38.001 0.385  33.942 -0.493 -0.984 -2.305 FAC  ICF 1  
ICF CAJ  CAJ  C  0 1 N N N 36.903 0.932  34.441 0.237  -0.017 -1.606 CAJ  ICF 2  
ICF FAD  FAD  F  0 1 N N N 36.146 1.399  33.445 -0.277 1.252  -1.890 FAD  ICF 3  
ICF FAE  FAE  F  0 1 N N N 37.262 1.910  35.253 1.579  -0.075 -1.997 FAE  ICF 4  
ICF CAI  CAI  C  0 1 N N S 36.143 -0.095 35.276 0.131  -0.286 -0.103 CAI  ICF 5  
ICF CLAF CLAF CL 0 0 N N N 36.286 -1.721 34.502 -1.598 -0.211 0.399  CLAF ICF 6  
ICF OAG  OAG  O  0 1 N N N 34.761 0.264  35.374 0.878  0.701  0.610  OAG  ICF 7  
ICF CAH  CAH  C  0 1 N N N 34.412 0.127  36.754 0.741  0.397  1.999  CAH  ICF 8  
ICF FAB  FAB  F  0 1 N N N 34.860 1.209  37.427 -0.610 0.444  2.356  FAB  ICF 9  
ICF FAA  FAA  F  0 1 N N N 33.072 -0.006 36.878 1.245  -0.883 2.249  FAA  ICF 10 
ICF HAI  HAI  H  0 1 N N N 36.582 -0.122 36.301 0.532  -1.275 0.117  HAI  ICF 11 
ICF HAH  HAH  H  0 1 N N N 34.887 -0.786 37.183 1.297  1.127  2.587  HAH  ICF 12 
# 
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 
ICF FAC CAJ  SING N N 1  
ICF CAJ FAD  SING N N 2  
ICF CAJ FAE  SING N N 3  
ICF CAJ CAI  SING N N 4  
ICF CAI CLAF SING N N 5  
ICF CAI OAG  SING N N 6  
ICF CAI HAI  SING N N 7  
ICF OAG CAH  SING N N 8  
ICF CAH FAB  SING N N 9  
ICF CAH FAA  SING N N 10 
ICF CAH HAH  SING N N 11 
# 
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 
ICF SMILES           ACDLabs              10.04 (2S)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane 
ICF InChI            InChI                1.02b InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1 
ICF InChIKey         InChI                1.02b PIWKPBJCKXDKJR-PVQJCKRUBO                               
ICF SMILES_CANONICAL CACTVS               3.341 FC(F)O[C@@H](Cl)C(F)(F)F                                
ICF SMILES           CACTVS               3.341 FC(F)O[CH](Cl)C(F)(F)F                                  
ICF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@H](C(F)(F)F)(OC(F)F)Cl                               
ICF SMILES           "OpenEye OEToolkits" 1.5.0 C(C(F)(F)F)(OC(F)F)Cl                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
ICF "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-1-chloro-2,2,2-trifluoroethyl difluoromethyl ether" 
ICF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane  
# 
