1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene)

C161H229Cl5F11NO2S — CID 159100315

About 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene)

1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene) (PubChem CID 159100315) has the molecular formula C161H229Cl5F11NO2S and a molecular weight of 2628.92 g/mol. Its IUPAC name is 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene).

Molecular Properties

• Compound Name: 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene)
• PubChem CID: 159100315
• Molecular Formula: C161H229Cl5F11NO2S
• Molecular Weight: 2628.92 g/mol
• Exact Mass: 2624.58
• IUPAC Name: 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene)
• SMILES: CC(C)(C)CCc1cccc(C(F)(F)F)c1.CC(C)(C)CCc1cccc(Cl)c1.CC(C)(C)CCc1ccccc1C(F)(F)F.CC(C)(C)Cc1ccc(Cl)c(S(=O)(=O)C(F)(F)F)c1.Cc1cc(C(C)C(C)(C)C)ccc1Cl.Cc1cc(C(C)C(C)(C)C)ccc1F.Cc1cc(CC(C)(C)C)ccc1Cl.Cc1cc(CC(C)(C)C)ccc1Cl.Cc1cc(CC(C)(C)C)ccc1F.Cc1cccc(C(C)C(C)(C)C)c1.Cc1cccc(C(C)C(C)(C)C)n1.Cc1cccc(CC(C)(C)C)c1.Cc1cccc(CC(C)(C)C)c1
• InChI: InChI=1S/C13H19Cl.2C13H17F3.C13H19F.C13H20.C12H14ClF3O2S.3C12H17Cl.C12H17F.C12H19N.2C12H18/c1-9-8-11(6-7-12(9)14)10(2)13(3,4)5;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-12(2,3)9-8-10-6-4-5-7-11(10)13(14,15)16;1-9-8-11(6-7-12(9)14)10(2)13(3,4)5;1-10-7-6-8-12(9-10)11(2)13(3,4)5;1-11(2,3)7-8-4-5-9(13)10(6-8)19(17,18)12(14,15)16;2*1-9-7-10(5-6-11(9)13)8-12(2,3)4;1-12(2,3)8-7-10-5-4-6-11(13)9-10;1-9-7-10(5-6-11(9)13)8-12(2,3)4;1-9-7-6-8-11(13-9)10(2)12(3,4)5;2*1-10-6-5-7-11(8-10)9-12(2,3)4/h6-8,10H,1-5H3;4-6,9H,7-8H2,1-3H3;4-7H,8-9H2,1-3H3;6-8,10H,1-5H3;6-9,11H,1-5H3;4-6H,7H2,1-3H3;2*5-7H,8H2,1-4H3;4-6,9H,7-8H2,1-3H3;5-7H,8H2,1-4H3;6-8,10H,1-5H3;2*5-8H,9H2,1-4H3
• InChIKey: KDESIYSKLCMCPK-UHFFFAOYSA-N
• XLogP: 54.04
• TPSA: 47.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2628.92
LogP ≤ 5	54.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene)?

The IUPAC name of 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene) (CID 159100315) is 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene).

What is the SMILES notation for 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene)?

The canonical SMILES for 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene) is CC(C)(C)CCc1cccc(C(F)(F)F)c1.CC(C)(C)CCc1cccc(Cl)c1.CC(C)(C)CCc1ccccc1C(F)(F)F.CC(C)(C)Cc1ccc(Cl)c(S(=O)(=O)C(F)(F)F)c1.Cc1cc(C(C)C(C)(C)C)ccc1Cl.Cc1cc(C(C)C(C)(C)C)ccc1F.Cc1cc(CC(C)(C)C)ccc1Cl.Cc1cc(CC(C)(C)C)ccc1Cl.Cc1cc(CC(C)(C)C)ccc1F.Cc1cccc(C(C)C(C)(C)C)c1.Cc1cccc(C(C)C(C)(C)C)n1.Cc1cccc(CC(C)(C)C)c1.Cc1cccc(CC(C)(C)C)c1.

What is the InChIKey of 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene)?

The InChIKey is KDESIYSKLCMCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl.2C13H17F3.C13H19F.C13H20.C12H14ClF3O2S.3C12H17Cl.C12H17F.C12H19N.2C12H18/c1-9-8-11(6-7-12(9)14)10(2)13(3,4)5;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-12(2,3)9-8-10-6-4-5-7-11(10)13(14,15)16;1-9-8-11(6-7-12(9)14)10(2)13(3,4)5;1-10-7-6-8-12(9-10)11(2)13(3,4)5;1-11(2,3)7-8-4-5-9(13)10(6-8)19(17,18)12(14,15)16;2*1-9-7-10(5-6-11(9)13)8-12(2,3)4;1-12(2,3)8-7-10-5-4-6-11(13)9-10;1-9-7-10(5-6-11(9)13)8-12(2,3)4;1-9-7-6-8-11(13-9)10(2)12(3,4)5;2*1-10-6-5-7-11(8-10)9-12(2,3)4/h6-8,10H,1-5H3;4-6,9H,7-8H2,1-3H3;4-7H,8-9H2,1-3H3;6-8,10H,1-5H3;6-9,11H,1-5H3;4-6H,7H2,1-3H3;2*5-7H,8H2,1-4H3;4-6,9H,7-8H2,1-3H3;5-7H,8H2,1-4H3;6-8,10H,1-5H3;2*5-8H,9H2,1-4H3.

What are the key properties of 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene)?

1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene) has a molecular weight of 2628.92 g/mol, XLogP of 54.04, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-(3,3-dimethylbutan-2-yl)-2-methylbenzene;1-chloro-3-(3,3-dimethylbutyl)benzene;bis(1-chloro-4-(2,2-dimethylpropyl)-2-methylbenzene);1-chloro-4-(2,2-dimethylpropyl)-2-(trifluoromethylsulfonyl)benzene;4-(3,3-dimethylbutan-2-yl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbutan-2-yl)-3-methylbenzene;2-(3,3-dimethylbutan-2-yl)-6-methylpyridine;1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene;1-(3,3-dimethylbutyl)-3-(trifluoromethyl)benzene;4-(2,2-dimethylpropyl)-1-fluoro-2-methylbenzene;bis(1-(2,2-dimethylpropyl)-3-methylbenzene) is sourced from PubChem (CID 159100315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).