C190H240F53N13O5S — CID 162142658
1-cyclopropyl-4-propan-2-ylbenzene;1-(difluoromethoxy)-4-propan-2-ylbenzene;2-(difluoromethoxy)-5-propan-2-ylpyridine;1-(difluoromethyl)-2-fluoro-4-propan-2-ylbenzene;1-(difluoromethyl)-4-propan-2-ylbenzene;5-(difluoromethyl)-2-propan-2-ylpyridine;2-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;bis(1-propan-2-yl-4-(trifluoromethyl)cyclohexane);1-propan-2-yl-4-(trifluoromethyl)cyclohexene;1-propan-2-yl-4-(trifluoromethyl)piperidine;2-propan-2-yl-5-(trifluoromethyl)pyrazine;3-propan-2-yl-6-(trifluoromethyl)pyridazine;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;5-propan-2-yl-2-(trifluoromethyl)pyrimidine;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 162142658) has the molecular formula C190H240F53N13O5S and a molecular weight of 3825.06 g/mol. Its IUPAC name is 1-cyclopropyl-4-propan-2-ylbenzene;1-(difluoromethoxy)-4-propan-2-ylbenzene;2-(difluoromethoxy)-5-propan-2-ylpyridine;1-(difluoromethyl)-2-fluoro-4-propan-2-ylbenzene;1-(difluoromethyl)-4-propan-2-ylbenzene;5-(difluoromethyl)-2-propan-2-ylpyridine;2-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;bis(1-propan-2-yl-4-(trifluoromethyl)cyclohexane);1-propan-2-yl-4-(trifluoromethyl)cyclohexene;1-propan-2-yl-4-(trifluoromethyl)piperidine;2-propan-2-yl-5-(trifluoromethyl)pyrazine;3-propan-2-yl-6-(trifluoromethyl)pyridazine;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;5-propan-2-yl-2-(trifluoromethyl)pyrimidine;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene.
| Compound Name | 1-cyclopropyl-4-propan-2-ylbenzene;1-(difluoromethoxy)-4-propan-2-ylbenzene;2-(difluoromethoxy)-5-propan-2-ylpyridine;1-(difluoromethyl)-2-fluoro-4-propan-2-ylbenzene;1-(difluoromethyl)-4-propan-2-ylbenzene;5-(difluoromethyl)-2-propan-2-ylpyridine;2-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;bis(1-propan-2-yl-4-(trifluoromethyl)cyclohexane);1-propan-2-yl-4-(trifluoromethyl)cyclohexene;1-propan-2-yl-4-(trifluoromethyl)piperidine;2-propan-2-yl-5-(trifluoromethyl)pyrazine;3-propan-2-yl-6-(trifluoromethyl)pyridazine;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;5-propan-2-yl-2-(trifluoromethyl)pyrimidine;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene |
|---|---|
| PubChem CID | 162142658 |
| Molecular Formula | C190H240F53N13O5S |
| Molecular Weight | 3825.06 g/mol |
| Exact Mass | 3822.78 |
| IUPAC Name | 1-cyclopropyl-4-propan-2-ylbenzene;1-(difluoromethoxy)-4-propan-2-ylbenzene;2-(difluoromethoxy)-5-propan-2-ylpyridine;1-(difluoromethyl)-2-fluoro-4-propan-2-ylbenzene;1-(difluoromethyl)-4-propan-2-ylbenzene;5-(difluoromethyl)-2-propan-2-ylpyridine;2-methoxy-3-propan-2-yl-6-(trifluoromethyl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;bis(1-propan-2-yl-4-(trifluoromethyl)cyclohexane);1-propan-2-yl-4-(trifluoromethyl)cyclohexene;1-propan-2-yl-4-(trifluoromethyl)piperidine;2-propan-2-yl-5-(trifluoromethyl)pyrazine;3-propan-2-yl-6-(trifluoromethyl)pyridazine;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one;5-propan-2-yl-2-(trifluoromethyl)pyrimidine;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene |
| SMILES | CC(C)C1=CCC(C(F)(F)F)CC1.CC(C)C1CCC(C(F)(F)F)CC1.CC(C)C1CCC(C(F)(F)F)CC1.CC(C)N1CCC(C(F)(F)F)CC1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(C(F)(F)F)nn1.CC(C)c1ccc(C(F)F)c(F)c1.CC(C)c1ccc(C(F)F)cc1.CC(C)c1ccc(C(F)F)cn1.CC(C)c1ccc(C2CC2)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(OC(F)F)cc1.CC(C)c1ccc(OC(F)F)nc1.CC(C)c1ccc(SC(F)(F)F)cc1.CC(C)c1cnc(C(F)(F)F)cn1.CC(C)c1cnc(C(F)(F)F)nc1.CC(C)n1ccc(C(F)(F)F)cc1=O.COc1nc(C(F)(F)F)ccc1C(C)C |
| InChI | InChI=1S/C12H16.C10H12F3NO.C10H11F3O.C10H11F3S.2C10H17F3.C10H15F3.2C10H11F3.C10H12F2O.C10H12F2.C9H10F3NO.C9H16F3N.2C9H10F3N.C9H11F2NO.C9H11F2N.3C8H9F3N2/c1-9(2)10-3-5-11(6-4-10)12-7-8-12;1-6(2)7-4-5-8(10(11,12)13)14-9(7)15-3;2*1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;4*1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(2)7-3-4-8(10(12)13)9(11)5-7;1-7(2)8-3-5-9(6-4-8)13-10(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-6(2)13-4-3-7(5-8(13)14)9(10,11)12;1-7(2)13-5-3-8(4-6-13)9(10,11)12;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)7-3-4-8(12-5-7)13-9(10)11;1-6(2)8-4-3-7(5-12-8)9(10)11;1-5(2)6-3-13-7(4-12-6)8(9,10)11;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-5(2)6-3-4-7(13-12-6)8(9,10)11/h3-6,9,12H,7-8H2,1-2H3;4-6H,1-3H3;2*3-7H,1-2H3;2*7-9H,3-6H2,1-2H3;3,7,9H,4-6H2,1-2H3;3-7H,1-2H3;3-6,10H,1-2H3;3-7,10H,1-2H3;3-7,10H,1-2H3;3-6H,1-2H3;7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;3-6,9H,1-2H3;3-6,9H,1-2H3;3*3-5H,1-2H3 |
| InChIKey | ZKDAHQQCTCRGKI-UHFFFAOYSA-N |
| XLogP | 67.25 |
| TPSA | 203.95 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 262 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3825.06 |
| LogP ≤ 5 | 67.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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