1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol

C122H173Cl4FO — CID 157439000

About 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol

1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol (PubChem CID 157439000) has the molecular formula C122H173Cl4FO and a molecular weight of 1816.53 g/mol. Its IUPAC name is 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol.

Molecular Properties

• Compound Name: 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol
• PubChem CID: 157439000
• Molecular Formula: C122H173Cl4FO
• Molecular Weight: 1816.53 g/mol
• Exact Mass: 1813.22
• IUPAC Name: 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol
• SMILES: CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1ccccc1CO.Cc1ccc(C(C)(C)C)c(Cl)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C
• InChI: InChI=1S/2C12H18.2C11H15Cl.C11H15F.C11H16O.4C11H16.C10H12Cl2/c1-9-6-7-10(2)11(8-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-8-5-6-9(7-10(8)12)11(2,3)4;2*1-8-5-6-9(10(12)7-8)11(2,3)4;1-11(2,3)10-7-5-4-6-9(10)8-12;2*1-9-5-7-10(8-6-9)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12/h2*6-8H,1-5H3;3*5-7H,1-4H3;4-7,12H,8H2,1-3H3;4*5-8H,1-4H3;4-6H,1-3H3
• InChIKey: BRLDKKMJBAGGMN-UHFFFAOYSA-N
• XLogP: 38.46
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1816.53
LogP ≤ 5	38.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol?

The IUPAC name of 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol (CID 157439000) is 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol.

What is the SMILES notation for 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol?

The canonical SMILES for 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol is CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1ccccc1CO.Cc1ccc(C(C)(C)C)c(Cl)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol?

The InChIKey is BRLDKKMJBAGGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18.2C11H15Cl.C11H15F.C11H16O.4C11H16.C10H12Cl2/c1-9-6-7-10(2)11(8-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-8-5-6-9(7-10(8)12)11(2,3)4;2*1-8-5-6-9(10(12)7-8)11(2,3)4;1-11(2,3)10-7-5-4-6-9(10)8-12;2*1-9-5-7-10(8-6-9)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12/h2*6-8H,1-5H3;3*5-7H,1-4H3;4-7,12H,8H2,1-3H3;4*5-8H,1-4H3;4-6H,1-3H3.

What are the key properties of 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol?

1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol has a molecular weight of 1816.53 g/mol, XLogP of 38.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol is sourced from PubChem (CID 157439000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).