About 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile
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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile (PubChem CID 157447746) has the molecular formula C66H84F3NO3S
and a molecular weight of 1028.46 g/mol. Its IUPAC name is 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile.
Molecular Properties
| Compound Name | 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile |
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| PubChem CID | 157447746 |
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| Molecular Formula | C66H84F3NO3S |
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| Molecular Weight | 1028.46 g/mol |
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| Exact Mass | 1027.61 |
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| IUPAC Name | 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile |
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| SMILES | CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.COc1ccc(C(C)C)cc1 |
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| InChI | InChI=1S/C10H11N.C10H14O2S.C10H14O.3C9H11F.C9H12/c1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)9-4-6-10(11-3)7-5-9;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/h3-6,8H,1-2H3;4-8H,1-3H3;4-8H,1-3H3;3*3-7H,1-2H3;3-8H,1-2H3 |
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| InChIKey | BSKTVAMIWARNMZ-UHFFFAOYSA-N |
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| XLogP | 19.37 |
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| TPSA | 67.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1028.46 |
| LogP ≤ 5 | 19.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile?
The IUPAC name of 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile (CID 157447746) is 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile.
What is the SMILES notation for 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile?
The canonical SMILES for 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile is CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.COc1ccc(C(C)C)cc1.
What is the InChIKey of 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile?
The InChIKey is BSKTVAMIWARNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C10H14O2S.C10H14O.3C9H11F.C9H12/c1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)9-4-6-10(11-3)7-5-9;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/h3-6,8H,1-2H3;4-8H,1-3H3;4-8H,1-3H3;3*3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile?
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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile has a molecular weight of 1028.46 g/mol, XLogP of 19.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile is sourced from PubChem (CID 157447746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).