C102H115BrCo2F15N13O13-2 — CID 157366581
carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;N-[5-fluoro-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;3-(trifluoromethyl)benzoic acid (PubChem CID 157366581) has the molecular formula C102H115BrCo2F15N13O13-2 and a molecular weight of 2213.86 g/mol. Its IUPAC name is carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;N-[5-fluoro-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;3-(trifluoromethyl)benzoic acid.
| Compound Name | carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;N-[5-fluoro-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;3-(trifluoromethyl)benzoic acid |
|---|---|
| PubChem CID | 157366581 |
| Molecular Formula | C102H115BrCo2F15N13O13-2 |
| Molecular Weight | 2213.86 g/mol |
| Exact Mass | 2211.64 |
| IUPAC Name | carbononitridic bromide;cobalt;N-cyclohexyl-4-fluoro-2-methylaniline;1,4-difluoro-2-nitrobenzene;ethane;ethyl 4-aminocyclohexane-1-carboxylate;ethyl 4-(2-amino-5-fluorobenzimidazol-1-yl)cyclohexane-1-carboxylate;ethyl 4-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate;N-[5-fluoro-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;methane;3-(trifluoromethyl)benzoic acid |
| SMILES | C.CCOC(=O)C1CCC(N)CC1.CCOC(=O)C1CCC(n2c(N)nc3cc(F)ccc32)CC1.CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)CC1.Cc1cc(F)ccc1NC1CC[CH-]CC1.N#CBr.O=C(Nc1nc2cc(F)ccc2n1C1CCC(CO)CC1)c1cccc(C(F)(F)F)c1.O=C(O)c1cccc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)ccc1F.[CH2-]C.[Co].[Co] |
| InChI | InChI=1S/C24H23F4N3O3.C22H21F4N3O2.C16H20FN3O2.C13H17FN.C9H17NO2.C8H5F3O2.C6H3F2NO2.C2H5.CBrN.CH4.2Co/c1-2-34-22(33)14-6-9-18(10-7-14)31-20-11-8-17(25)13-19(20)29-23(31)30-21(32)15-4-3-5-16(12-15)24(26,27)28;23-16-6-9-19-18(11-16)27-21(29(19)17-7-4-13(12-30)5-8-17)28-20(31)14-2-1-3-15(10-14)22(24,25)26;1-2-22-15(21)10-3-6-12(7-4-10)20-14-8-5-11(17)9-13(14)19-16(20)18;1-10-9-11(14)7-8-13(10)15-12-5-3-2-4-6-12;1-2-12-9(11)7-3-5-8(10)6-4-7;9-8(10,11)6-3-1-2-5(4-6)7(12)13;7-4-1-2-5(8)6(3-4)9(10)11;1-2;2-1-3;;;/h3-5,8,11-14,18H,2,6-7,9-10H2,1H3,(H,29,30,32);1-3,6,9-11,13,17,30H,4-5,7-8,12H2,(H,27,28,31);5,8-10,12H,2-4,6-7H2,1H3,(H2,18,19);2,7-9,12,15H,3-6H2,1H3;7-8H,2-6,10H2,1H3;1-4H,(H,12,13);1-3H;1H2,2H3;;1H4;;/q;;;-1;;;;-1;;;; |
| InChIKey | UDNNAVJOKPNFBP-UHFFFAOYSA-N |
| XLogP | 25.33 |
| TPSA | 379.09 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2213.86 |
| LogP ≤ 5 | 25.33 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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