2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane

C46H65Cl2F3 — CID 157262280

About 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane

2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane (PubChem CID 157262280) has the molecular formula C46H65Cl2F3 and a molecular weight of 745.93 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane.

Molecular Properties

• Compound Name: 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane
• PubChem CID: 157262280
• Molecular Formula: C46H65Cl2F3
• Molecular Weight: 745.93 g/mol
• Exact Mass: 744.44
• IUPAC Name: 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane
• SMILES: C.CC(C)(C)c1c(Cl)cccc1Cl.Cc1ccc(C(C)(C)C)c(C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C12H15F3.C12H18.C11H16.C10H12Cl2.CH4/c1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;/h5-7H,1-4H3;6-8H,1-5H3;5-8H,1-4H3;4-6H,1-3H3;1H4
• InChIKey: AXPFIBMKCSFMJJ-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 0.00 Ų
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane?

The IUPAC name of 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane (CID 157262280) is 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane.

What is the SMILES notation for 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane?

The canonical SMILES for 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane is C.CC(C)(C)c1c(Cl)cccc1Cl.Cc1ccc(C(C)(C)C)c(C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane?

The InChIKey is AXPFIBMKCSFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3.C12H18.C11H16.C10H12Cl2.CH4/c1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;/h5-7H,1-4H3;6-8H,1-5H3;5-8H,1-4H3;4-6H,1-3H3;1H4.

What are the key properties of 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane?

2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane has a molecular weight of 745.93 g/mol, XLogP of 16.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane is sourced from PubChem (CID 157262280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).