C155H160F9N15O3S — CID 158982253
1-(4-aminophenyl)-2-(4-methylphenyl)ethanone;2-[4-[2-(4-aminophenyl)-2-oxoethyl]phenyl]-1-(4-methylphenyl)ethanone;benzene-1,4-diamine;2,4-dimethylaniline;2,5-dimethylaniline;4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]aniline;4-[9-(4-methylphenyl)fluoren-9-yl]aniline;4-[4-(4-methylphenyl)piperazin-1-yl]aniline;4-[2-(4-methylphenyl)propan-2-yl]aniline;4-(4-methylphenyl)sulfanylaniline;5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 158982253) has the molecular formula C155H160F9N15O3S and a molecular weight of 2484.14 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-(4-methylphenyl)ethanone;2-[4-[2-(4-aminophenyl)-2-oxoethyl]phenyl]-1-(4-methylphenyl)ethanone;benzene-1,4-diamine;2,4-dimethylaniline;2,5-dimethylaniline;4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]aniline;4-[9-(4-methylphenyl)fluoren-9-yl]aniline;4-[4-(4-methylphenyl)piperazin-1-yl]aniline;4-[2-(4-methylphenyl)propan-2-yl]aniline;4-(4-methylphenyl)sulfanylaniline;5-(trifluoromethyl)benzene-1,3-diamine.
| Compound Name | 1-(4-aminophenyl)-2-(4-methylphenyl)ethanone;2-[4-[2-(4-aminophenyl)-2-oxoethyl]phenyl]-1-(4-methylphenyl)ethanone;benzene-1,4-diamine;2,4-dimethylaniline;2,5-dimethylaniline;4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]aniline;4-[9-(4-methylphenyl)fluoren-9-yl]aniline;4-[4-(4-methylphenyl)piperazin-1-yl]aniline;4-[2-(4-methylphenyl)propan-2-yl]aniline;4-(4-methylphenyl)sulfanylaniline;5-(trifluoromethyl)benzene-1,3-diamine |
|---|---|
| PubChem CID | 158982253 |
| Molecular Formula | C155H160F9N15O3S |
| Molecular Weight | 2484.14 g/mol |
| Exact Mass | 2482.24 |
| IUPAC Name | 1-(4-aminophenyl)-2-(4-methylphenyl)ethanone;2-[4-[2-(4-aminophenyl)-2-oxoethyl]phenyl]-1-(4-methylphenyl)ethanone;benzene-1,4-diamine;2,4-dimethylaniline;2,5-dimethylaniline;4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]aniline;4-[9-(4-methylphenyl)fluoren-9-yl]aniline;4-[4-(4-methylphenyl)piperazin-1-yl]aniline;4-[2-(4-methylphenyl)propan-2-yl]aniline;4-(4-methylphenyl)sulfanylaniline;5-(trifluoromethyl)benzene-1,3-diamine |
| SMILES | Cc1ccc(C(=O)Cc2ccc(CC(=O)c3ccc(N)cc3)cc2)cc1.Cc1ccc(C(C)(C)c2ccc(N)cc2)cc1.Cc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C)c(N)c1.Cc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1.Cc1ccc(CC(=O)c2ccc(N)cc2)cc1.Cc1ccc(N)c(C)c1.Cc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1.Cc1ccc(Sc2ccc(N)cc2)cc1.Nc1cc(N)cc(C(F)(F)F)c1.Nc1ccc(N)cc1 |
| InChI | InChI=1S/C26H21N.C23H21NO2.C17H21N3.C16H13F6N.C16H19N.C15H15NO.C13H13NS.2C8H11N.C7H7F3N2.C6H8N2/c1-18-10-12-19(13-11-18)26(20-14-16-21(27)17-15-20)24-8-4-2-6-22(24)23-7-3-5-9-25(23)26;1-16-2-8-19(9-3-16)22(25)14-17-4-6-18(7-5-17)15-23(26)20-10-12-21(24)13-11-20;1-14-2-6-16(7-3-14)19-10-12-20(13-11-19)17-8-4-15(18)5-9-17;1-10-2-4-11(5-3-10)14(15(17,18)19,16(20,21)22)12-6-8-13(23)9-7-12;1-12-4-6-13(7-5-12)16(2,3)14-8-10-15(17)11-9-14;1-11-2-4-12(5-3-11)10-15(17)13-6-8-14(16)9-7-13;1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;8-7(9,10)4-1-5(11)3-6(12)2-4;7-5-1-2-6(8)4-3-5/h2-17H,27H2,1H3;2-13H,14-15,24H2,1H3;2-9H,10-13,18H2,1H3;2-9H,23H2,1H3;4-11H,17H2,1-3H3;2-9H,10,16H2,1H3;2-9H,14H2,1H3;2*3-5H,9H2,1-2H3;1-3H,11-12H2;1-4H,7-8H2 |
| InChIKey | JPDKVMKARFPMPG-UHFFFAOYSA-N |
| XLogP | 35.39 |
| TPSA | 395.95 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 183 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2484.14 |
| LogP ≤ 5 | 35.39 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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