C87H113F21N8O6 — CID 157073609
N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-amine;2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;1-[2-methyl-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 157073609) has the molecular formula C87H113F21N8O6 and a molecular weight of 1765.87 g/mol. Its IUPAC name is N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-amine;2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;1-[2-methyl-4-(trifluoromethyl)phenyl]piperazine.
| Compound Name | N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-amine;2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;1-[2-methyl-4-(trifluoromethyl)phenyl]piperazine |
|---|---|
| PubChem CID | 157073609 |
| Molecular Formula | C87H113F21N8O6 |
| Molecular Weight | 1765.87 g/mol |
| Exact Mass | 1764.84 |
| IUPAC Name | N,N-diethyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline;2-methyl-1-[2-methyl-4-(trifluoromethyl)phenoxy]propan-2-amine;2-[2-methyl-4-(trifluoromethyl)phenoxy]ethanamine;1-[2-[2-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;1-[2-methyl-4-(trifluoromethyl)phenyl]piperazine |
| SMILES | CCN(CC)CCOc1ccc(C(F)(F)F)cc1C.COCCN(C)c1ccc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)ccc1N1CCNCC1.Cc1cc(C(F)(F)F)ccc1OCC(C)(C)N.Cc1cc(C(F)(F)F)ccc1OCC1CCCN1.Cc1cc(C(F)(F)F)ccc1OCCN.Cc1cc(C(F)(F)F)ccc1OCCN1CCCC1 |
| InChI | InChI=1S/C14H18F3NO.C14H20F3NO.C13H16F3NO.C12H15F3N2.2C12H16F3NO.C10H12F3NO/c1-11-10-12(14(15,16)17)4-5-13(11)19-9-8-18-6-2-3-7-18;1-4-18(5-2)8-9-19-13-7-6-12(10-11(13)3)14(15,16)17;1-9-7-10(13(14,15)16)4-5-12(9)18-8-11-3-2-6-17-11;1-9-8-10(12(13,14)15)2-3-11(9)17-6-4-16-5-7-17;1-8-6-9(12(13,14)15)4-5-10(8)17-7-11(2,3)16;1-9-8-10(12(13,14)15)4-5-11(9)16(2)6-7-17-3;1-7-6-8(10(11,12)13)2-3-9(7)15-5-4-14/h4-5,10H,2-3,6-9H2,1H3;6-7,10H,4-5,8-9H2,1-3H3;4-5,7,11,17H,2-3,6,8H2,1H3;2-3,8,16H,4-7H2,1H3;4-6H,7,16H2,1-3H3;4-5,8H,6-7H2,1-3H3;2-3,6H,4-5,14H2,1H3 |
| InChIKey | ACSCTOKMDOLRIO-UHFFFAOYSA-N |
| XLogP | 21.37 |
| TPSA | 144.44 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 122 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1765.87 |
| LogP ≤ 5 | 21.37 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |