1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-(4-propan-2-ylphenyl)pyrimidine;N-methyl-3-propan-2-ylbenzamide;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)pyrimidine;bis(5-methyl-2-(4-propan-2-ylphenyl)pyrimidine);1-phenyl-4-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyrazine;2-(4-propan-2-ylphenyl)pyridine;2-(4-propan-2-ylphenyl)pyrimidine;2-(4-propan-2-ylphenyl)-1,3-thiazole;2-(3-propan-2-ylphenyl)thiophene;3-(3-propan-2-ylphenyl)thiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
C219H249ClF5N15O2S3 — CID 159026590
Data last refreshed: (MolForge compound catalog, from PubChem)
About 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-(4-propan-2-ylphenyl)pyrimidine;N-methyl-3-propan-2-ylbenzamide;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)pyrimidine;bis(5-methyl-2-(4-propan-2-ylphenyl)pyrimidine);1-phenyl-4-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyrazine;2-(4-propan-2-ylphenyl)pyridine;2-(4-propan-2-ylphenyl)pyrimidine;2-(4-propan-2-ylphenyl)-1,3-thiazole;2-(3-propan-2-ylphenyl)thiophene;3-(3-propan-2-ylphenyl)thiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-(4-propan-2-ylphenyl)pyrimidine;N-methyl-3-propan-2-ylbenzamide;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)pyrimidine;bis(5-methyl-2-(4-propan-2-ylphenyl)pyrimidine);1-phenyl-4-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyrazine;2-(4-propan-2-ylphenyl)pyridine;2-(4-propan-2-ylphenyl)pyrimidine;2-(4-propan-2-ylphenyl)-1,3-thiazole;2-(3-propan-2-ylphenyl)thiophene;3-(3-propan-2-ylphenyl)thiophene;1-propan-2-yl-3-(trifluoromethyl)benzene (PubChem CID 159026590) has the molecular formula C219H249ClF5N15O2S3 and a molecular weight of 3350.15 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-(4-propan-2-ylphenyl)pyrimidine;N-methyl-3-propan-2-ylbenzamide;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)pyrimidine;bis(5-methyl-2-(4-propan-2-ylphenyl)pyrimidine);1-phenyl-4-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyrazine;2-(4-propan-2-ylphenyl)pyridine;2-(4-propan-2-ylphenyl)pyrimidine;2-(4-propan-2-ylphenyl)-1,3-thiazole;2-(3-propan-2-ylphenyl)thiophene;3-(3-propan-2-ylphenyl)thiophene;1-propan-2-yl-3-(trifluoromethyl)benzene.
Molecular Properties
| Compound Name | 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-(4-propan-2-ylphenyl)pyrimidine;N-methyl-3-propan-2-ylbenzamide;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)pyrimidine;bis(5-methyl-2-(4-propan-2-ylphenyl)pyrimidine);1-phenyl-4-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyrazine;2-(4-propan-2-ylphenyl)pyridine;2-(4-propan-2-ylphenyl)pyrimidine;2-(4-propan-2-ylphenyl)-1,3-thiazole;2-(3-propan-2-ylphenyl)thiophene;3-(3-propan-2-ylphenyl)thiophene;1-propan-2-yl-3-(trifluoromethyl)benzene |
|---|---|
| PubChem CID | 159026590 |
| Molecular Formula | C219H249ClF5N15O2S3 |
| Molecular Weight | 3350.15 g/mol |
| Exact Mass | 3346.86 |
| IUPAC Name | 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-(4-propan-2-ylphenyl)pyrimidine;N-methyl-3-propan-2-ylbenzamide;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)pyrimidine;bis(5-methyl-2-(4-propan-2-ylphenyl)pyrimidine);1-phenyl-4-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyrazine;2-(4-propan-2-ylphenyl)pyridine;2-(4-propan-2-ylphenyl)pyrimidine;2-(4-propan-2-ylphenyl)-1,3-thiazole;2-(3-propan-2-ylphenyl)thiophene;3-(3-propan-2-ylphenyl)thiophene;1-propan-2-yl-3-(trifluoromethyl)benzene |
| SMILES | CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2ccccn2)cc1.CC(C)c1ccc(-c2cnccn2)cc1.CC(C)c1ccc(-c2ncc(F)cn2)cc1.CC(C)c1ccc(-c2ncccn2)cc1.CC(C)c1ccc(-c2nccs2)cc1.CC(C)c1cccc(-c2cccs2)c1.CC(C)c1cccc(-c2ccoc2)c1.CC(C)c1cccc(-c2ccsc2)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CNC(=O)c1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cnc(-c2ccc(C(C)C)cc2)nc1.Cc1cnc(-c2ccc(C(C)C)cc2)nc1.Cc1ncc(-c2ccc(C(C)C)cc2)cn1 |
| InChI | InChI=1S/C15H16.3C14H16N2.C14H15N.C13H13FN2.2C13H14N2.C13H14O.2C13H14S.C12H13NS.C11H15NO.C10H11F3.C10H14.C9H11Cl.C9H11F.C9H12/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)12-4-6-13(7-5-12)14-8-15-11(3)16-9-14;2*1-10(2)12-4-6-13(7-5-12)14-15-8-11(3)9-16-14;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;1-9(2)10-3-5-11(6-4-10)13-15-7-12(14)8-16-13;1-10(2)11-4-6-12(7-5-11)13-14-8-3-9-15-13;1-10(2)11-3-5-12(6-4-11)13-9-14-7-8-15-13;1-10(2)11-4-3-5-12(8-11)13-6-7-14-9-13;1-10(2)11-5-3-6-12(9-11)13-7-4-8-14-13;1-10(2)11-4-3-5-12(8-11)13-6-7-14-9-13;1-9(2)10-3-5-11(6-4-10)12-13-7-8-14-12;1-8(2)9-5-4-6-10(7-9)11(13)12-3;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)10-6-4-9(3)5-7-10;2*1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h3-12H,1-2H3;3*4-10H,1-3H3;3-11H,1-2H3;3-9H,1-2H3;2*3-10H,1-2H3;3*3-10H,1-2H3;3-9H,1-2H3;4-8H,1-3H3,(H,12,13);3-7H,1-2H3;4-8H,1-3H3;2*3-7H,1-2H3;3-8H,1-2H3 |
| InChIKey | JUIUTKXUXSQISO-UHFFFAOYSA-N |
| XLogP | 64.44 |
| TPSA | 222.70 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 245 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3350.15 |
| LogP ≤ 5 | 64.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 19 |
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Sources
- PubChem CID 159026590 — identifiers, structure, computed properties (public domain)
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