C164H223Cl2F13N6O13S2 — CID 159821520
4-chloro-1-(difluoromethyl)-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;4-[2-[4-(difluoromethyl)-3-propan-2-ylphenoxy]ethyl]morpholine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;4-[2-(3-propan-2-ylphenoxy)ethyl]morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)pyrrolidine;1-propan-2-yl-4-(trifluoromethyl)benzene;4-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]morpholine (PubChem CID 159821520) has the molecular formula C164H223Cl2F13N6O13S2 and a molecular weight of 2868.63 g/mol. Its IUPAC name is 4-chloro-1-(difluoromethyl)-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;4-[2-[4-(difluoromethyl)-3-propan-2-ylphenoxy]ethyl]morpholine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;4-[2-(3-propan-2-ylphenoxy)ethyl]morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)pyrrolidine;1-propan-2-yl-4-(trifluoromethyl)benzene;4-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]morpholine.
| Compound Name | 4-chloro-1-(difluoromethyl)-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;4-[2-[4-(difluoromethyl)-3-propan-2-ylphenoxy]ethyl]morpholine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;4-[2-(3-propan-2-ylphenoxy)ethyl]morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)pyrrolidine;1-propan-2-yl-4-(trifluoromethyl)benzene;4-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]morpholine |
|---|---|
| PubChem CID | 159821520 |
| Molecular Formula | C164H223Cl2F13N6O13S2 |
| Molecular Weight | 2868.63 g/mol |
| Exact Mass | 2865.56 |
| IUPAC Name | 4-chloro-1-(difluoromethyl)-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;4-[2-[4-(difluoromethyl)-3-propan-2-ylphenoxy]ethyl]morpholine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;4-[2-(3-propan-2-ylphenoxy)ethyl]morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)pyrrolidine;1-propan-2-yl-4-(trifluoromethyl)benzene;4-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]morpholine |
| SMILES | CC(C)c1cc(Cl)ccc1C(F)F.CC(C)c1cc(OCCN2CCOCC2)ccc1C(F)(F)F.CC(C)c1cc(OCCN2CCOCC2)ccc1C(F)F.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc(N2CCCC2)c1.CC(C)c1cccc(N2CCOCC2)c1.CC(C)c1cccc(OCCN2CCOCC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1F.CC(C)c1ccccc1OCCN1CCOCC1.CC(C)c1ccccc1S(C)(=O)=O |
| InChI | InChI=1S/C16H22F3NO2.C16H23F2NO2.2C15H23NO2.C13H19NO.C13H19N.C10H11ClF2.C10H11F3.2C10H14O2S.C9H11Cl.3C9H11F/c1-12(2)14-11-13(3-4-15(14)16(17,18)19)22-10-7-20-5-8-21-9-6-20;1-12(2)15-11-13(3-4-14(15)16(17)18)21-10-7-19-5-8-20-9-6-19;1-13(2)14-4-3-5-15(12-14)18-11-8-16-6-9-17-10-7-16;1-13(2)14-5-3-4-6-15(14)18-12-9-16-7-10-17-11-8-16;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-6(2)9-5-7(11)3-4-8(9)10(12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;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;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h3-4,11-12H,5-10H2,1-2H3;3-4,11-12,16H,5-10H2,1-2H3;3-5,12-13H,6-11H2,1-2H3;3-6,13H,7-12H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;5-7,10-11H,3-4,8-9H2,1-2H3;3-6,10H,1-2H3;3-7H,1-2H3;2*4-8H,1-3H3;4*3-7H,1-2H3 |
| InChIKey | NMHKLNBTZVHDHD-UHFFFAOYSA-N |
| XLogP | 43.06 |
| TPSA | 170.79 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 200 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2868.63 |
| LogP ≤ 5 | 43.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |