C186H247Cl4F16N3O7S2 — CID 159923966
4-chloro-1-(difluoromethyl)-2-propan-2-ylbenzene;4-chloro-2-(difluoromethyl)-1-propan-2-ylbenzene;4-chloro-1-methyl-2-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;4-fluoro-2-propan-2-yl-1-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(3-propan-2-ylphenyl)morpholine (PubChem CID 159923966) has the molecular formula C186H247Cl4F16N3O7S2 and a molecular weight of 3146.95 g/mol. Its IUPAC name is 4-chloro-1-(difluoromethyl)-2-propan-2-ylbenzene;4-chloro-2-(difluoromethyl)-1-propan-2-ylbenzene;4-chloro-1-methyl-2-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;4-fluoro-2-propan-2-yl-1-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(3-propan-2-ylphenyl)morpholine.
| Compound Name | 4-chloro-1-(difluoromethyl)-2-propan-2-ylbenzene;4-chloro-2-(difluoromethyl)-1-propan-2-ylbenzene;4-chloro-1-methyl-2-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;4-fluoro-2-propan-2-yl-1-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(3-propan-2-ylphenyl)morpholine |
|---|---|
| PubChem CID | 159923966 |
| Molecular Formula | C186H247Cl4F16N3O7S2 |
| Molecular Weight | 3146.95 g/mol |
| Exact Mass | 3142.70 |
| IUPAC Name | 4-chloro-1-(difluoromethyl)-2-propan-2-ylbenzene;4-chloro-2-(difluoromethyl)-1-propan-2-ylbenzene;4-chloro-1-methyl-2-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;4-fluoro-2-propan-2-yl-1-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(3-propan-2-ylphenyl)morpholine |
| SMILES | CC(C)c1cc(Cl)ccc1C(F)F.CC(C)c1cc(F)ccc1C(C)F.CC(C)c1cc(F)ccc1C(F)(F)F.CC(C)c1ccc(Cl)cc1C(F)F.CC(C)c1ccc(F)cc1C(F)F.CC(C)c1cccc(N2CCOCC2)c1.CC(C)c1cccc(OCCN2CCCCC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1C(F)F.CC(C)c1ccccc1OCCN1CCCCC1.CC(C)c1ccccc1S(C)(=O)=O.Cc1cc(Cl)ccc1C(C)C.Cc1cc(F)ccc1C(C)C.Cc1ccc(Cl)cc1C(C)C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C |
| InChI | InChI=1S/2C16H25NO.C13H19NO.C11H14F2.2C10H11ClF2.2C10H13Cl.C10H10F4.C10H11F3.C10H12F2.C10H13F.2C10H14O2S.3C10H14/c1-14(2)15-8-4-5-9-16(15)18-13-12-17-10-6-3-7-11-17;1-14(2)15-7-6-8-16(13-15)18-12-11-17-9-4-3-5-10-17;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-7(2)11-6-9(13)4-5-10(11)8(3)12;1-6(2)9-5-7(11)3-4-8(9)10(12)13;1-6(2)8-4-3-7(11)5-9(8)10(12)13;1-7(2)10-5-4-9(11)6-8(10)3;1-7(2)10-6-9(11)5-4-8(10)3;1-6(2)8-5-7(11)3-4-9(8)10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12)13;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3;6-8,13-14H,3-5,9-12H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;4-8H,1-3H3;2*3-6,10H,1-2H3;2*4-7H,1-3H3;3-6H,1-2H3;3-6,10H,1-2H3;3-7,10H,1-2H3;4-7H,1-3H3;2*4-8H,1-3H3;3*4-8H,1-3H3 |
| InChIKey | NYTRPUFJHINMHM-UHFFFAOYSA-N |
| XLogP | 58.96 |
| TPSA | 105.69 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 218 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3146.95 |
| LogP ≤ 5 | 58.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |