1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane

C168H239Cl2F5N4O4 — CID 163695779

About 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane

1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane (PubChem CID 163695779) has the molecular formula C168H239Cl2F5N4O4 and a molecular weight of 2544.68 g/mol. Its IUPAC name is 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane.

Molecular Properties

• Compound Name: 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane
• PubChem CID: 163695779
• Molecular Formula: C168H239Cl2F5N4O4
• Molecular Weight: 2544.68 g/mol
• Exact Mass: 2541.79
• IUPAC Name: 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane
• SMILES: C.COc1cc(C(C)(C)C)cc(OC)c1C.COc1nc(C(C)(C)C)ccc1C.Cc1cc(C(C)(C)C)cc(OCc2cccc(C#N)c2)c1C.Cc1ccc(C(C)(C)C)c(C)c1.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)nc1.Cc1ccc(C(F)(F)F)c(C(C)(C)C)c1.Cc1ccc(C)c(C(C)(C)C)c1.Cc1ccc(Cl)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cnc(C(C)(C)C)c(C)c1
• InChI: InChI=1S/C20H23NO.C13H20O2.C12H15F3.2C12H18.2C11H15Cl.2C11H15F.C11H17NO.C11H17N.2C11H16.C10H15N.CH4/c1-14-9-18(20(3,4)5)11-19(15(14)2)22-13-17-8-6-7-16(10-17)12-21;1-9-11(14-5)7-10(13(2,3)4)8-12(9)15-6;1-8-5-6-9(12(13,14)15)10(7-8)11(2,3)4;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-6-7-10(2)11(8-9)12(3,4)5;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-5-6-9(10(12)7-8)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-5-6-9(10(12)7-8)11(2,3)4;1-8-6-7-9(11(2,3)4)12-10(8)13-5;1-8-6-9(2)10(12-7-8)11(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;/h6-11H,13H2,1-5H3;7-8H,1-6H3;5-7H,1-4H3;2*6-8H,1-5H3;4*5-7H,1-4H3;6-7H,1-5H3;6-7H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3;1H4
• InChIKey: JWVBVIFIFPVUSZ-UHFFFAOYSA-N
• XLogP: 50.23
• TPSA: 99.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2544.68
LogP ≤ 5	50.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane?

The IUPAC name of 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane (CID 163695779) is 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane.

What is the SMILES notation for 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane?

The canonical SMILES for 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane is C.COc1cc(C(C)(C)C)cc(OC)c1C.COc1nc(C(C)(C)C)ccc1C.Cc1cc(C(C)(C)C)cc(OCc2cccc(C#N)c2)c1C.Cc1ccc(C(C)(C)C)c(C)c1.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)nc1.Cc1ccc(C(F)(F)F)c(C(C)(C)C)c1.Cc1ccc(C)c(C(C)(C)C)c1.Cc1ccc(Cl)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cnc(C(C)(C)C)c(C)c1.

What is the InChIKey of 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane?

The InChIKey is JWVBVIFIFPVUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO.C13H20O2.C12H15F3.2C12H18.2C11H15Cl.2C11H15F.C11H17NO.C11H17N.2C11H16.C10H15N.CH4/c1-14-9-18(20(3,4)5)11-19(15(14)2)22-13-17-8-6-7-16(10-17)12-21;1-9-11(14-5)7-10(13(2,3)4)8-12(9)15-6;1-8-5-6-9(12(13,14)15)10(7-8)11(2,3)4;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-6-7-10(2)11(8-9)12(3,4)5;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-5-6-9(10(12)7-8)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-5-6-9(10(12)7-8)11(2,3)4;1-8-6-7-9(11(2,3)4)12-10(8)13-5;1-8-6-9(2)10(12-7-8)11(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;/h6-11H,13H2,1-5H3;7-8H,1-6H3;5-7H,1-4H3;2*6-8H,1-5H3;4*5-7H,1-4H3;6-7H,1-5H3;6-7H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3;1H4.

What are the key properties of 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane?

1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane has a molecular weight of 2544.68 g/mol, XLogP of 50.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-chloro-4-methylbenzene;2-tert-butyl-1-chloro-4-methylbenzene;5-tert-butyl-1,3-dimethoxy-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;3-[(5-tert-butyl-2,3-dimethylphenoxy)methyl]benzonitrile;2-tert-butyl-3,5-dimethylpyridine;1-tert-butyl-2-fluoro-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;6-tert-butyl-2-methoxy-3-methylpyridine;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1-(trifluoromethyl)benzene;methane is sourced from PubChem (CID 163695779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).