butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene)

C215H251Cl10F5O3 — CID 167692619

About butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene)

butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene) (PubChem CID 167692619) has the molecular formula C215H251Cl10F5O3 and a molecular weight of 3332.89 g/mol. Its IUPAC name is butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene).

Molecular Properties

• Compound Name: butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene)
• PubChem CID: 167692619
• Molecular Formula: C215H251Cl10F5O3
• Molecular Weight: 3332.89 g/mol
• Exact Mass: 3325.63
• IUPAC Name: butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene)
• SMILES: CCCC.CCOc1ccccc1C.CCc1ccc(C)cc1.COc1cccc(C)c1.COc1ccccc1C.Cc1cc(F)ccc1F.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(C)c1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cc1Cl.Cc1ccc(F)c(C)c1.Cc1ccc(F)cc1C.Cc1cccc(Cl)c1.Cc1cccc(Cl)c1Cl.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1-c1ccccc1.Cc1ccccc1Cl
• InChI: InChI=1S/2C13H12.C11H16.C10H14.C9H12O.3C9H12.3C8H9Cl.2C8H9F.2C8H10O.2C8H10.2C7H6Cl2.3C7H7Cl.C7H6F2.C7H7F.C7H8.C4H10/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-7-10(8-6-9)11(2,3)4;1-8(2)10-6-4-9(3)5-7-10;1-3-10-9-7-5-4-6-8(9)2;2*1-7-4-5-8(2)9(3)6-7;1-3-9-6-4-8(2)5-7-9;1-6-3-4-8(9)7(2)5-6;2*1-6-3-4-7(2)8(9)5-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-7-4-3-5-8(6-7)9-2;1-7-5-3-4-6-8(7)9-2;2*1-7-3-5-8(2)6-4-7;1-5-2-3-6(8)4-7(5)9;1-5-3-2-4-6(8)7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-5-4-6(8)2-3-7(5)9;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;1-3-4-2/h2*2-10H,1H3;5-8H,1-4H3;4-8H,1-3H3;4-7H,3H2,1-2H3;2*4-6H,1-3H3;4-7H,3H2,1-2H3;5*3-5H,1-2H3;2*3-6H,1-2H3;2*3-6H,1-2H3;2*2-4H,1H3;3*2-5H,1H3;2-4H,1H3;2-5H,1H3;2-6H,1H3;3-4H2,1-2H3
• InChIKey: XEFSLNMSNNZTGP-UHFFFAOYSA-N
• XLogP: 69.04
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3332.89
LogP ≤ 5	69.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene)?

The IUPAC name of butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene) (CID 167692619) is butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene).

What is the SMILES notation for butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene)?

The canonical SMILES for butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene) is CCCC.CCOc1ccccc1C.CCc1ccc(C)cc1.COc1cccc(C)c1.COc1ccccc1C.Cc1cc(F)ccc1F.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(C)c1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cc1Cl.Cc1ccc(F)c(C)c1.Cc1ccc(F)cc1C.Cc1cccc(Cl)c1.Cc1cccc(Cl)c1Cl.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1-c1ccccc1.Cc1ccccc1Cl.

What is the InChIKey of butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene)?

The InChIKey is XEFSLNMSNNZTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12.C11H16.C10H14.C9H12O.3C9H12.3C8H9Cl.2C8H9F.2C8H10O.2C8H10.2C7H6Cl2.3C7H7Cl.C7H6F2.C7H7F.C7H8.C4H10/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-7-10(8-6-9)11(2,3)4;1-8(2)10-6-4-9(3)5-7-10;1-3-10-9-7-5-4-6-8(9)2;2*1-7-4-5-8(2)9(3)6-7;1-3-9-6-4-8(2)5-7-9;1-6-3-4-8(9)7(2)5-6;2*1-6-3-4-7(2)8(9)5-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-7-4-3-5-8(6-7)9-2;1-7-5-3-4-6-8(7)9-2;2*1-7-3-5-8(2)6-4-7;1-5-2-3-6(8)4-7(5)9;1-5-3-2-4-6(8)7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-5-4-6(8)2-3-7(5)9;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;1-3-4-2/h2*2-10H,1H3;5-8H,1-4H3;4-8H,1-3H3;4-7H,3H2,1-2H3;2*4-6H,1-3H3;4-7H,3H2,1-2H3;5*3-5H,1-2H3;2*3-6H,1-2H3;2*3-6H,1-2H3;2*2-4H,1H3;3*2-5H,1H3;2-4H,1H3;2-5H,1H3;2-6H,1H3;3-4H2,1-2H3.

What are the key properties of butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene)?

butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene) has a molecular weight of 3332.89 g/mol, XLogP of 69.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-tert-butyl-4-methylbenzene;1-chloro-2,4-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-3-methylbenzene;2,4-dichloro-1-methylbenzene;1,4-difluoro-2-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-2,4-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-3-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;1-methyl-4-propan-2-ylbenzene;toluene;bis(1,2,4-trimethylbenzene);bis(1,4-xylene) is sourced from PubChem (CID 167692619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).