1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone
C188H162F8N20O5S4 — CID 158821818
Data last refreshed: (MolForge compound catalog, from PubChem)
About 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone
1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone (PubChem CID 158821818) has the molecular formula C188H162F8N20O5S4 and a molecular weight of 3061.75 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone.
Molecular Properties
| Compound Name | 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone |
|---|---|
| PubChem CID | 158821818 |
| Molecular Formula | C188H162F8N20O5S4 |
| Molecular Weight | 3061.75 g/mol |
| Exact Mass | 3059.18 |
| IUPAC Name | 1-(1,1-difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone |
| SMILES | CC(=O)c1ccc(C)cc1.Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1.Cc1cc2ccc3cccnc3c2nc1C.Cc1ccc(C#N)c(C#N)c1.Cc1ccc2nc(-c3ccccc3)oc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)cc2c1.Cc1cccc(C(=O)C(F)(F)F)c1.Cc1cccc2c1sc1ccccc12.Cc1ccnc2sc3ccccc3c12.Cc1cnc2ccccc2c1.Cn1c2ccccc2c(=O)c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2cccnc21.Cn1c2ccncc2c2cnccc21.Cn1cnc2cc3c(cc21)ncn3C |
| InChI | InChI=1S/C14H12N2.2C14H11NO.C13H11N.C13H10S.C12H10N2.C12H9NS.C11H9N3.C10H9F5.C10H10N4.C10H9N.C10H10S.C9H7F3O.C9H6N2.C9H9NO.C9H9NS.C9H10O/c1-9-8-12-6-5-11-4-3-7-15-13(11)14(12)16-10(9)2;1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-14-11-7-3-2-5-9(11)10-6-4-8-13-12(10)14;1-8-6-7-13-12-11(8)9-4-2-3-5-10(9)14-12;1-14-10-2-4-12-6-8(10)9-7-13-5-3-11(9)14;1-6-3-7(9(2,11)12)5-8(4-6)10(13,14)15;1-13-5-11-7-4-10-8(3-9(7)13)12-6-14(10)2;1-8-6-9-4-2-3-5-10(9)11-7-8;1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-2-4-7(5-6)8(13)9(10,11)12;1-7-2-3-8(5-10)9(4-7)6-11;2*1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-3-5-9(6-4-7)8(2)10/h3-8H,1-2H3;2*2-9H,1H3;2-9H,1H3;2*2-8H,1H3;2*2-7H,1H3;3-5H,1-2H3;3-6H,1-2H3;2-7H,1H3;3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*3-5H,1-2H3;3-6H,1-2H3 |
| InChIKey | IVYSEGDYOLNVEE-UHFFFAOYSA-N |
| XLogP | 49.88 |
| TPSA | 309.33 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 225 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3061.75 |
| LogP ≤ 5 | 49.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 158821818 — identifiers, structure, computed properties (public domain)
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