C179H183Cl7F13N3O12S2 — CID 159958499
2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone (PubChem CID 159958499) has the molecular formula C179H183Cl7F13N3O12S2 and a molecular weight of 3127.72 g/mol. Its IUPAC name is 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone.
| Compound Name | 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone |
|---|---|
| PubChem CID | 159958499 |
| Molecular Formula | C179H183Cl7F13N3O12S2 |
| Molecular Weight | 3127.72 g/mol |
| Exact Mass | 3122.09 |
| IUPAC Name | 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;3-(3-tert-butyl-2-fluorophenyl)-4-chloro-N-ethylsulfonylbenzamide;1-[3-(3-tert-butyl-2-fluorophenyl)-4-chlorophenyl]ethanone |
| SMILES | CC(=O)c1cc(-c2ccccc2C#N)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2Cl)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2Cl)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2F)c(F)c(C(C)(C)C)c1.CC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.CC(C)(C)c1cccc(-c2cc(OC(F)(F)F)ccc2Cl)c1F.CCS(=O)(=O)NC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.COc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.COc1ccccc1-c1cc(C(C)=O)cc(C(C)(C)C)c1F.CSc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1 |
| InChI | InChI=1S/C19H21ClFNO3S.C19H18FNO.C19H21FO2.2C18H18ClFO.C18H18F2O.C17H15ClF4O.C17H18ClFO.C17H18ClFS.C17H18ClNO/c1-5-26(24,25)22-18(23)12-9-10-16(20)14(11-12)13-7-6-8-15(17(13)21)19(2,3)4;1-12(22)14-9-16(15-8-6-5-7-13(15)11-21)18(20)17(10-14)19(2,3)4;1-12(21)13-10-15(14-8-6-7-9-17(14)22-5)18(20)16(11-13)19(2,3)4;1-11(21)12-8-9-16(19)14(10-12)13-6-5-7-15(17(13)20)18(2,3)4;2*1-11(21)12-9-14(13-7-5-6-8-16(13)19)17(20)15(10-12)18(2,3)4;1-16(2,3)13-6-4-5-11(15(13)19)12-9-10(7-8-14(12)18)23-17(20,21)22;2*1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(20-4)8-9-15(13)18;1-11(20)12-9-15(13-7-5-6-8-14(13)18)19-16(10-12)17(2,3)4/h6-11H,5H2,1-4H3,(H,22,23);5-10H,1-4H3;6-11H,1-5H3;3*5-10H,1-4H3;4-9H,1-3H3;3*5-10H,1-4H3 |
| InChIKey | ODADCAZRDVBFNY-UHFFFAOYSA-N |
| XLogP | 53.68 |
| TPSA | 230.03 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 216 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3127.72 |
| LogP ≤ 5 | 53.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |