C196H253Cl3F24N18O11S2 — CID 161437180
2-tert-butyl-5-(2-methylpropyl)phenol;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[3-(2-methylpropyl)phenyl]guanidine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2,6-dichloro-4-(2-methylpropyl)phenol;2,6-dimethyl-4-(2-methylpropyl)phenol;2-isocyano-4-(2-methylpropyl)pyridine;1-methyl-6-(2-methylpropyl)thieno[2,3-b][1,4]oxazin-2-one;3-(2-methylpropyl)benzamide;4-(2-methylpropyl)phenol;6-(2-methylpropyl)-1H-thieno[2,3-b][1,4]oxazin-2-one;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 161437180) has the molecular formula C196H253Cl3F24N18O11S2 and a molecular weight of 3663.74 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-methylpropyl)phenol;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[3-(2-methylpropyl)phenyl]guanidine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2,6-dichloro-4-(2-methylpropyl)phenol;2,6-dimethyl-4-(2-methylpropyl)phenol;2-isocyano-4-(2-methylpropyl)pyridine;1-methyl-6-(2-methylpropyl)thieno[2,3-b][1,4]oxazin-2-one;3-(2-methylpropyl)benzamide;4-(2-methylpropyl)phenol;6-(2-methylpropyl)-1H-thieno[2,3-b][1,4]oxazin-2-one;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine.
| Compound Name | 2-tert-butyl-5-(2-methylpropyl)phenol;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[3-(2-methylpropyl)phenyl]guanidine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2,6-dichloro-4-(2-methylpropyl)phenol;2,6-dimethyl-4-(2-methylpropyl)phenol;2-isocyano-4-(2-methylpropyl)pyridine;1-methyl-6-(2-methylpropyl)thieno[2,3-b][1,4]oxazin-2-one;3-(2-methylpropyl)benzamide;4-(2-methylpropyl)phenol;6-(2-methylpropyl)-1H-thieno[2,3-b][1,4]oxazin-2-one;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine |
|---|---|
| PubChem CID | 161437180 |
| Molecular Formula | C196H253Cl3F24N18O11S2 |
| Molecular Weight | 3663.74 g/mol |
| Exact Mass | 3659.79 |
| IUPAC Name | 2-tert-butyl-5-(2-methylpropyl)phenol;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[3-(2-methylpropyl)phenyl]guanidine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2,6-dichloro-4-(2-methylpropyl)phenol;2,6-dimethyl-4-(2-methylpropyl)phenol;2-isocyano-4-(2-methylpropyl)pyridine;1-methyl-6-(2-methylpropyl)thieno[2,3-b][1,4]oxazin-2-one;3-(2-methylpropyl)benzamide;4-(2-methylpropyl)phenol;6-(2-methylpropyl)-1H-thieno[2,3-b][1,4]oxazin-2-one;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine |
| SMILES | CC(C)Cc1cc(Cl)c(O)c(Cl)c1.CC(C)Cc1cc(Cl)cc(OC(F)(F)F)c1.CC(C)Cc1cc2c(s1)OCC(=O)N2.CC(C)Cc1cc2c(s1)OCC(=O)N2C.CC(C)Cc1ccc(C(C)(C)C)c(O)c1.CC(C)Cc1ccc(C(F)(F)F)cc1.CC(C)Cc1ccc(C(F)(F)F)nc1.CC(C)Cc1ccc(O)cc1.CC(C)Cc1ccc(OC(F)(F)F)cc1.CC(C)Cc1cccc(/N=C(\N)NC#N)c1.CC(C)Cc1cccc(C(F)(F)F)c1.CC(C)Cc1cccc(C(F)(F)F)n1.CC(C)Cc1cccc(C(N)=O)c1.CC(C)Cc1cccc(C/N=C(\N)NC#N)c1.CC(C)Cc1ccnc(C(F)(F)F)c1.CC(C)Cc1ccnc(C(F)(F)F)n1.Cc1cc(CC(C)C)cc(C)c1O.[C-]#[N+]c1cc(CC(C)C)ccn1 |
| InChI | InChI=1S/C14H22O.C13H18N4.C12H16N4.C12H18O.C11H12ClF3O.C11H13F3O.2C11H13F3.C11H15NO2S.C11H15NO.C10H12Cl2O.3C10H12F3N.C10H12N2.C10H13NO2S.C10H14O.C9H11F3N2/c1-10(2)8-11-6-7-12(13(15)9-11)14(3,4)5;1-10(2)6-11-4-3-5-12(7-11)8-16-13(15)17-9-14;1-9(2)6-10-4-3-5-11(7-10)16-12(14)15-8-13;1-8(2)5-11-6-9(3)12(13)10(4)7-11;1-7(2)3-8-4-9(12)6-10(5-8)16-11(13,14)15;1-8(2)7-9-3-5-10(6-4-9)15-11(12,13)14;1-8(2)7-9-3-5-10(6-4-9)11(12,13)14;1-8(2)6-9-4-3-5-10(7-9)11(12,13)14;1-7(2)4-8-5-9-11(15-8)14-6-10(13)12(9)3;1-8(2)6-9-4-3-5-10(7-9)11(12)13;1-6(2)3-7-4-8(11)10(13)9(12)5-7;1-7(2)5-8-3-4-14-9(6-8)10(11,12)13;1-7(2)5-8-3-4-9(14-6-8)10(11,12)13;1-7(2)6-8-4-3-5-9(14-8)10(11,12)13;1-8(2)6-9-4-5-12-10(7-9)11-3;1-6(2)3-7-4-8-10(14-7)13-5-9(12)11-8;1-8(2)7-9-3-5-10(11)6-4-9;1-6(2)5-7-3-4-13-8(14-7)9(10,11)12/h6-7,9-10,15H,8H2,1-5H3;3-5,7,10H,6,8H2,1-2H3,(H3,15,16,17);3-5,7,9H,6H2,1-2H3,(H3,14,15,16);6-8,13H,5H2,1-4H3;4-7H,3H2,1-2H3;3-6,8H,7H2,1-2H3;3-6,8H,7H2,1-2H3;3-5,7-8H,6H2,1-2H3;5,7H,4,6H2,1-3H3;3-5,7-8H,6H2,1-2H3,(H2,12,13);4-6,13H,3H2,1-2H3;2*3-4,6-7H,5H2,1-2H3;3-5,7H,6H2,1-2H3;4-5,7-8H,6H2,1-2H3;4,6H,3,5H2,1-2H3,(H,11,12);3-6,8,11H,7H2,1-2H3;3-4,6H,5H2,1-2H3 |
| InChIKey | VYUKVRGQOWFMJT-UHFFFAOYSA-N |
| XLogP | 55.27 |
| TPSA | 440.44 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 254 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3663.74 |
| LogP ≤ 5 | 55.27 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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