C149H186BrClF23NO11 — CID 157145703
2-bromo-4-(2-methylpropyl)phenol;2-tert-butyl-4-(2-methylpropyl)phenol;2-chloro-1-fluoro-4-(2-methylpropyl)benzene;2-(difluoromethoxy)-1-fluoro-4-(2-methylpropyl)benzene;1-(difluoromethoxy)-3-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)-2-prop-1-ynylbenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;2-hydroxy-5-(2-methylpropyl)benzamide;1-(2-methylpropyl)-3-prop-1-ynylbenzene;1-(2-methylpropyl)-3-(2,2,2-trifluoroethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;4-(2-methylpropyl)-2-(trifluoromethyl)phenol;5-(2-methylpropyl)-2-(trifluoromethyl)phenol (PubChem CID 157145703) has the molecular formula C149H186BrClF23NO11 and a molecular weight of 2719.43 g/mol. Its IUPAC name is 2-bromo-4-(2-methylpropyl)phenol;2-tert-butyl-4-(2-methylpropyl)phenol;2-chloro-1-fluoro-4-(2-methylpropyl)benzene;2-(difluoromethoxy)-1-fluoro-4-(2-methylpropyl)benzene;1-(difluoromethoxy)-3-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)-2-prop-1-ynylbenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;2-hydroxy-5-(2-methylpropyl)benzamide;1-(2-methylpropyl)-3-prop-1-ynylbenzene;1-(2-methylpropyl)-3-(2,2,2-trifluoroethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;4-(2-methylpropyl)-2-(trifluoromethyl)phenol;5-(2-methylpropyl)-2-(trifluoromethyl)phenol.
| Compound Name | 2-bromo-4-(2-methylpropyl)phenol;2-tert-butyl-4-(2-methylpropyl)phenol;2-chloro-1-fluoro-4-(2-methylpropyl)benzene;2-(difluoromethoxy)-1-fluoro-4-(2-methylpropyl)benzene;1-(difluoromethoxy)-3-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)-2-prop-1-ynylbenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;2-hydroxy-5-(2-methylpropyl)benzamide;1-(2-methylpropyl)-3-prop-1-ynylbenzene;1-(2-methylpropyl)-3-(2,2,2-trifluoroethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;4-(2-methylpropyl)-2-(trifluoromethyl)phenol;5-(2-methylpropyl)-2-(trifluoromethyl)phenol |
|---|---|
| PubChem CID | 157145703 |
| Molecular Formula | C149H186BrClF23NO11 |
| Molecular Weight | 2719.43 g/mol |
| Exact Mass | 2716.25 |
| IUPAC Name | 2-bromo-4-(2-methylpropyl)phenol;2-tert-butyl-4-(2-methylpropyl)phenol;2-chloro-1-fluoro-4-(2-methylpropyl)benzene;2-(difluoromethoxy)-1-fluoro-4-(2-methylpropyl)benzene;1-(difluoromethoxy)-3-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)-2-prop-1-ynylbenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;2-hydroxy-5-(2-methylpropyl)benzamide;1-(2-methylpropyl)-3-prop-1-ynylbenzene;1-(2-methylpropyl)-3-(2,2,2-trifluoroethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;4-(2-methylpropyl)-2-(trifluoromethyl)phenol;5-(2-methylpropyl)-2-(trifluoromethyl)phenol |
| SMILES | CC#Cc1cc(CC(C)C)ccc1F.CC#Cc1cccc(CC(C)C)c1.CC(C)Cc1ccc(C(F)(F)F)c(O)c1.CC(C)Cc1ccc(F)c(Cl)c1.CC(C)Cc1ccc(F)c(OC(F)(F)F)c1.CC(C)Cc1ccc(F)c(OC(F)F)c1.CC(C)Cc1ccc(O)c(Br)c1.CC(C)Cc1ccc(O)c(C(C)(C)C)c1.CC(C)Cc1ccc(O)c(C(F)(F)F)c1.CC(C)Cc1ccc(O)c(C(N)=O)c1.CC(C)Cc1cccc(OC(F)(F)F)c1.CC(C)Cc1cccc(OC(F)F)c1.CC(C)Cc1cccc(OCC(F)(F)F)c1 |
| InChI | InChI=1S/C14H22O.C13H15F.C13H16.C12H15F3O.C11H12F4O.4C11H13F3O.C11H14F2O.C11H15NO2.C10H13BrO.C10H12ClF/c1-10(2)8-11-6-7-13(15)12(9-11)14(3,4)5;1-4-5-12-9-11(8-10(2)3)6-7-13(12)14;1-4-6-12-7-5-8-13(10-12)9-11(2)3;1-9(2)6-10-4-3-5-11(7-10)16-8-12(13,14)15;1-7(2)5-8-3-4-9(12)10(6-8)16-11(13,14)15;1-7(2)5-8-3-4-10(15)9(6-8)11(12,13)14;1-7(2)5-8-3-4-9(12)10(6-8)15-11(13)14;1-7(2)5-8-3-4-9(10(15)6-8)11(12,13)14;1-8(2)6-9-4-3-5-10(7-9)15-11(12,13)14;1-8(2)6-9-4-3-5-10(7-9)14-11(12)13;1-7(2)5-8-3-4-10(13)9(6-8)11(12)14;2*1-7(2)5-8-3-4-10(12)9(11)6-8/h6-7,9-10,15H,8H2,1-5H3;6-7,9-10H,8H2,1-3H3;5,7-8,10-11H,9H2,1-3H3;3-5,7,9H,6,8H2,1-2H3;3-4,6-7H,5H2,1-2H3;3-4,6-7,15H,5H2,1-2H3;3-4,6-7,11H,5H2,1-2H3;3-4,6-7,15H,5H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-5,7-8,11H,6H2,1-2H3;3-4,6-7,13H,5H2,1-2H3,(H2,12,14);3-4,6-7,12H,5H2,1-2H3;3-4,6-7H,5H2,1-2H3 |
| InChIKey | AKRHAFMHMAXCJN-UHFFFAOYSA-N |
| XLogP | 45.12 |
| TPSA | 190.39 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 186 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2719.43 |
| LogP ≤ 5 | 45.12 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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