About 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine
1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine (PubChem CID 158618111) has the molecular formula C109H151ClF3N3O
and a molecular weight of 1611.87 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine.
Molecular Properties
| Compound Name | 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine |
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| PubChem CID | 158618111 |
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| Molecular Formula | C109H151ClF3N3O |
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| Molecular Weight | 1611.87 g/mol |
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| Exact Mass | 1610.15 |
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| IUPAC Name | 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine |
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| SMILES | CC(C)N1CCCCC1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1ccccn1.CC(C)c1cccnc1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C |
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| InChI | InChI=1S/C10H14O.3C10H14.C9H11Cl.3C9H11F.C9H12.C8H11N.C8H17N.C8H11N/c1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;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;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h4-8H,1-3H3;3*4-8H,1-3H3;4*3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;8H,3-7H2,1-2H3;3-7H,1-2H3 |
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| InChIKey | HXQLANGYQGFWFB-UHFFFAOYSA-N |
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| XLogP | 33.59 |
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| TPSA | 38.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 117 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1611.87 |
| LogP ≤ 5 | 33.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The IUPAC name of 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine (CID 158618111) is 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine.
What is the SMILES notation for 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The canonical SMILES for 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine is CC(C)N1CCCCC1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1ccccn1.CC(C)c1cccnc1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.
What is the InChIKey of 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The InChIKey is HXQLANGYQGFWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.3C10H14.C9H11Cl.3C9H11F.C9H12.C8H11N.C8H17N.C8H11N/c1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;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;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h4-8H,1-3H3;3*4-8H,1-3H3;4*3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;8H,3-7H2,1-2H3;3-7H,1-2H3.
What are the key properties of 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine has a molecular weight of 1611.87 g/mol, XLogP of 33.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-ylbenzene;cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine is sourced from PubChem (CID 158618111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).