C112H161Cl3F3N3O3S2 — CID 160718001
1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-chloro-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;3-methyl-3-(2-methylpropyl)oxetane;2-methylpropylbenzene;4-(2-methylpropyl)benzonitrile;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene (PubChem CID 160718001) has the molecular formula C112H161Cl3F3N3O3S2 and a molecular weight of 1825.02 g/mol. Its IUPAC name is 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-chloro-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;3-methyl-3-(2-methylpropyl)oxetane;2-methylpropylbenzene;4-(2-methylpropyl)benzonitrile;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene.
| Compound Name | 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-chloro-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;3-methyl-3-(2-methylpropyl)oxetane;2-methylpropylbenzene;4-(2-methylpropyl)benzonitrile;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene |
|---|---|
| PubChem CID | 160718001 |
| Molecular Formula | C112H161Cl3F3N3O3S2 |
| Molecular Weight | 1825.02 g/mol |
| Exact Mass | 1822.10 |
| IUPAC Name | 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;1-chloro-4-(2-methylpropyl)benzene;1-methoxy-4-(2-methylpropyl)benzene;3-methyl-3-(2-methylpropyl)oxetane;2-methylpropylbenzene;4-(2-methylpropyl)benzonitrile;2-methylpropylcyclopropane;2-(2-methylpropyl)pyridine;2-(2-methylpropyl)-1,3-thiazole;2-(2-methylpropyl)thiophene;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene |
| SMILES | CC(C)CC1(C)COC1.CC(C)CC1CC1.CC(C)Cc1ccc(C#N)cc1.CC(C)Cc1ccc(Cl)cc1.CC(C)Cc1ccc(OC(F)(F)F)cc1.CC(C)Cc1cccc(Cl)c1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1Cl.CC(C)Cc1ccccn1.CC(C)Cc1cccs1.CC(C)Cc1nccs1.COc1ccc(CC(C)C)cc1 |
| InChI | InChI=1S/C11H13F3O.C11H13N.C11H16O.3C10H13Cl.C10H14.C9H13N.C8H16O.C8H12S.C7H11NS.C7H14/c1-8(2)7-9-3-5-10(6-4-9)15-11(12,13)14;1-9(2)7-10-3-5-11(8-12)6-4-10;1-9(2)8-10-4-6-11(12-3)7-5-10;1-8(2)7-9-3-5-10(11)6-4-9;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-9-5-3-4-6-10(9)11;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-9-5-3-4-6-10-9;1-7(2)4-8(3)5-9-6-8;1-7(2)6-8-4-3-5-9-8;1-6(2)5-7-8-3-4-9-7;1-6(2)5-7-3-4-7/h3-6,8H,7H2,1-2H3;3-6,9H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-6,8H,7H2,1-2H3;7H,4-6H2,1-3H3;3-5,7H,6H2,1-2H3;3-4,6H,5H2,1-2H3;6-7H,3-5H2,1-2H3 |
| InChIKey | RSSQIKGTCWUTBE-UHFFFAOYSA-N |
| XLogP | 35.01 |
| TPSA | 77.26 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 126 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1825.02 |
| LogP ≤ 5 | 35.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |