1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene

C89H118Cl6F6O3 — CID 158848030

About 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene

1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene (PubChem CID 158848030) has the molecular formula C89H118Cl6F6O3 and a molecular weight of 1562.63 g/mol. Its IUPAC name is 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene.

Molecular Properties

• Compound Name: 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene
• PubChem CID: 158848030
• Molecular Formula: C89H118Cl6F6O3
• Molecular Weight: 1562.63 g/mol
• Exact Mass: 1558.71
• IUPAC Name: 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene
• SMILES: CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)(C)c1ccc(Cl)cc1Cl.COc1cccc(C(C)(C)C)c1OC.COc1ccccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(Cl)c1C(C)(C)C
• InChI: InChI=1S/C12H12F6.C12H18O2.C12H18.2C11H15Cl.C11H16O.2C10H12Cl2/c1-10(2,3)8-5-4-7(11(13,14)15)6-9(8)12(16,17)18;1-12(2,3)9-7-6-8-10(13-4)11(9)14-5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-8-7-9(12)5-6-10(8)11(2,3)4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12/h4-6H,1-3H3;6-8H,1-5H3;6-8H,1-5H3;2*5-7H,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3
• InChIKey: IZBYJGRNPUUKFE-UHFFFAOYSA-N
• XLogP: 31.09
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1562.63
LogP ≤ 5	31.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene?

The IUPAC name of 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene (CID 158848030) is 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene.

What is the SMILES notation for 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene?

The canonical SMILES for 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene is CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)(C)c1ccc(Cl)cc1Cl.COc1cccc(C(C)(C)C)c1OC.COc1ccccc1C(C)(C)C.Cc1cc(Cl)ccc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(Cl)c1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene?

The InChIKey is IZBYJGRNPUUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6.C12H18O2.C12H18.2C11H15Cl.C11H16O.2C10H12Cl2/c1-10(2,3)8-5-4-7(11(13,14)15)6-9(8)12(16,17)18;1-12(2,3)9-7-6-8-10(13-4)11(9)14-5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-8-7-9(12)5-6-10(8)11(2,3)4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12/h4-6H,1-3H3;6-8H,1-5H3;6-8H,1-5H3;2*5-7H,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3.

What are the key properties of 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene?

1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene has a molecular weight of 1562.63 g/mol, XLogP of 31.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene is sourced from PubChem (CID 158848030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).