Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine
C138H178F5N9O2S — CID 158042132
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine
SMILESCC(C)c1cc2ccccc2o1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C#N)c1F.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CC(C)c1ccn(C)n1.Cc1c(C#N)cccc1C(C)C.Cc1cc(F)ccc1C(C)C.Cc1ccc(C(C)C)c(C)c1C#N.Cc1ccc(C(C)C)o1.Cc1ccc(C(C)C)s1.Cc1ccn(C(C)C)n1
InChIInChI=1S/C12H15N.C11H13N.C11H12O.C10H10FN.C10H13F.C10H11N.3C9H11F.C9H12.C8H11N.C8H12O.C8H12S.2C7H12N2/c1-8(2)11-6-5-9(3)12(7-13)10(11)4;1-8(2)11-6-4-5-10(7-12)9(11)3;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)9-5-3-4-8(6-12)10(9)11;1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)10-5-3-4-9(6-10)7-11;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;2*1-6(2)8-5-4-7(3)9-8;1-6(2)7-4-5-9(3)8-7;1-6(2)9-5-4-7(3)8-9/h5-6,8H,1-4H3;4-6,8H,1-3H3;3-8H,1-2H3;3-5,7H,1-2H3;4-7H,1-3H3;3-6,8H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;4*4-6H,1-3H3
InChIKeyFIMCVNKOPMNAKH-UHFFFAOYSA-N
MW2122.06 g/mol
LogP41.67
Rot. Bonds15
About Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine
Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine (PubChem CID 158042132) has the molecular formula C138H178F5N9O2S and a molecular weight of 2122.06 g/mol. Its IUPAC name is cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine.
Molecular Properties
| Compound Name | Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine |
|---|---|
| PubChem CID | 158042132 |
| Molecular Formula | C138H178F5N9O2S |
| Molecular Weight | 2122.06 g/mol |
| Exact Mass | 2120.37 |
| IUPAC Name | cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine |
| SMILES | CC(C)c1cc2ccccc2o1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C#N)c1F.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CC(C)c1ccn(C)n1.Cc1c(C#N)cccc1C(C)C.Cc1cc(F)ccc1C(C)C.Cc1ccc(C(C)C)c(C)c1C#N.Cc1ccc(C(C)C)o1.Cc1ccc(C(C)C)s1.Cc1ccn(C(C)C)n1 |
| InChI | InChI=1S/C12H15N.C11H13N.C11H12O.C10H10FN.C10H13F.C10H11N.3C9H11F.C9H12.C8H11N.C8H12O.C8H12S.2C7H12N2/c1-8(2)11-6-5-9(3)12(7-13)10(11)4;1-8(2)11-6-4-5-10(7-12)9(11)3;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)9-5-3-4-8(6-12)10(9)11;1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)10-5-3-4-9(6-10)7-11;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;2*1-6(2)8-5-4-7(3)9-8;1-6(2)7-4-5-9(3)8-7;1-6(2)9-5-4-7(3)8-9/h5-6,8H,1-4H3;4-6,8H,1-3H3;3-8H,1-2H3;3-5,7H,1-2H3;4-7H,1-3H3;3-6,8H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;4*4-6H,1-3H3 |
| InChIKey | FIMCVNKOPMNAKH-UHFFFAOYSA-N |
| XLogP | 41.67 |
| TPSA | 169.97 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2122.06 |
| LogP ≤ 5 | 41.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine?
The IUPAC name of Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine (CID 158042132) is cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine.
What is the SMILES notation for Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine?
The canonical SMILES for Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine is CC(C)c1cc2ccccc2o1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C#N)c1F.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CC(C)c1ccn(C)n1.Cc1c(C#N)cccc1C(C)C.Cc1cc(F)ccc1C(C)C.Cc1ccc(C(C)C)c(C)c1C#N.Cc1ccc(C(C)C)o1.Cc1ccc(C(C)C)s1.Cc1ccn(C(C)C)n1.
What is the InChIKey of Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine?
The InChIKey is FIMCVNKOPMNAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C11H13N.C11H12O.C10H10FN.C10H13F.C10H11N.3C9H11F.C9H12.C8H11N.C8H12O.C8H12S.2C7H12N2/c1-8(2)11-6-5-9(3)12(7-13)10(11)4;1-8(2)11-6-4-5-10(7-12)9(11)3;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)9-5-3-4-8(6-12)10(9)11;1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)10-5-3-4-9(6-10)7-11;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;2*1-6(2)8-5-4-7(3)9-8;1-6(2)7-4-5-9(3)8-7;1-6(2)9-5-4-7(3)8-9/h5-6,8H,1-4H3;4-6,8H,1-3H3;3-8H,1-2H3;3-5,7H,1-2H3;4-7H,1-3H3;3-6,8H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;4*4-6H,1-3H3.
What are the key properties of Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine?
Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine has a molecular weight of 2122.06 g/mol, XLogP of 41.67, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Cumene;2,6-dimethyl-3-propan-2-ylbenzonitrile;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylbenzonitrile;2-methyl-3-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylfuran;1-methyl-3-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;2-methyl-5-propan-2-ylthiophene;2-propan-2-yl-1-benzofuran;3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine is sourced from PubChem (CID 158042132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158042132 — identifiers, structure, computed properties (public domain)
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