1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane

C225H360F11N5O4 — CID 158772548

About 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane

1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane (PubChem CID 158772548) has the molecular formula C225H360F11N5O4 and a molecular weight of 3408.36 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane.

Molecular Properties

• Compound Name: 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane
• PubChem CID: 158772548
• Molecular Formula: C225H360F11N5O4
• Molecular Weight: 3408.36 g/mol
• Exact Mass: 3405.79
• IUPAC Name: 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane
• SMILES: C.CC(C)COc1cc(C(C)C)cc(C(C)(C)C)n1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(F)F)c1.CC(C)c1cc(C(C)(C)C)cc(C(F)(F)F)c1.CC(C)c1cc(C(C)(C)C)cc(C2(C)COC2)c1.CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)nc(C(F)(F)F)c1.CC(C)c1cc(OCC(C)(C)C)nc(C(F)(F)F)c1.CCC(C)(C)c1cc(C(C)C)cc(C(C)(C)C)c1.CCOc1cc(C(C)C)cc(C(C)(C)C)n1.Cc1c(C(C)(C)C)cc(C(C)C)cc1C(C)(C)C.Cc1c(C(C)(C)C)cc(C(C)C)cc1C(C)(C)C
• InChI: InChI=1S/3C18H30.C17H26O.3C17H28.C16H27NO.C16H27N.C15H22F2.C14H20F3NO.C14H19F3.C14H23NO.C13H18F3N.CH4/c2*1-12(2)14-10-15(17(4,5)6)13(3)16(11-14)18(7,8)9;1-9-18(7,8)16-11-14(13(2)3)10-15(12-16)17(4,5)6;1-12(2)13-7-14(16(3,4)5)9-15(8-13)17(6)10-18-11-17;3*1-12(2)13-9-14(16(3,4)5)11-15(10-13)17(6,7)8;1-11(2)10-18-15-9-13(12(3)4)8-14(17-15)16(5,6)7;1-11(2)12-9-13(15(3,4)5)17-14(10-12)16(6,7)8;1-10(2)11-7-12(14(3,4)5)9-13(8-11)15(6,16)17;1-9(2)10-6-11(14(15,16)17)18-12(7-10)19-8-13(3,4)5;1-9(2)10-6-11(13(3,4)5)8-12(7-10)14(15,16)17;1-7-16-13-9-11(10(2)3)8-12(15-13)14(4,5)6;1-8(2)9-6-10(12(3,4)5)17-11(7-9)13(14,15)16;/h2*10-12H,1-9H3;10-13H,9H2,1-8H3;7-9,12H,10-11H2,1-6H3;3*9-12H,1-8H3;8-9,11-12H,10H2,1-7H3;9-11H,1-8H3;7-10H,1-6H3;6-7,9H,8H2,1-5H3;6-9H,1-5H3;8-10H,7H2,1-6H3;6-8H,1-5H3;1H4
• InChIKey: IQBCLKYPURQCAV-UHFFFAOYSA-N
• XLogP: 71.22
• TPSA: 101.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3408.36
LogP ≤ 5	71.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane?

The IUPAC name of 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane (CID 158772548) is 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane.

What is the SMILES notation for 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane?

The canonical SMILES for 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane is C.CC(C)COc1cc(C(C)C)cc(C(C)(C)C)n1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(F)F)c1.CC(C)c1cc(C(C)(C)C)cc(C(F)(F)F)c1.CC(C)c1cc(C(C)(C)C)cc(C2(C)COC2)c1.CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)nc(C(F)(F)F)c1.CC(C)c1cc(OCC(C)(C)C)nc(C(F)(F)F)c1.CCC(C)(C)c1cc(C(C)C)cc(C(C)(C)C)c1.CCOc1cc(C(C)C)cc(C(C)(C)C)n1.Cc1c(C(C)(C)C)cc(C(C)C)cc1C(C)(C)C.Cc1c(C(C)(C)C)cc(C(C)C)cc1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane?

The InChIKey is IQBCLKYPURQCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H30.C17H26O.3C17H28.C16H27NO.C16H27N.C15H22F2.C14H20F3NO.C14H19F3.C14H23NO.C13H18F3N.CH4/c2*1-12(2)14-10-15(17(4,5)6)13(3)16(11-14)18(7,8)9;1-9-18(7,8)16-11-14(13(2)3)10-15(12-16)17(4,5)6;1-12(2)13-7-14(16(3,4)5)9-15(8-13)17(6)10-18-11-17;3*1-12(2)13-9-14(16(3,4)5)11-15(10-13)17(6,7)8;1-11(2)10-18-15-9-13(12(3)4)8-14(17-15)16(5,6)7;1-11(2)12-9-13(15(3,4)5)17-14(10-12)16(6,7)8;1-10(2)11-7-12(14(3,4)5)9-13(8-11)15(6,16)17;1-9(2)10-6-11(14(15,16)17)18-12(7-10)19-8-13(3,4)5;1-9(2)10-6-11(13(3,4)5)8-12(7-10)14(15,16)17;1-7-16-13-9-11(10(2)3)8-12(15-13)14(4,5)6;1-8(2)9-6-10(12(3,4)5)17-11(7-9)13(14,15)16;/h2*10-12H,1-9H3;10-13H,9H2,1-8H3;7-9,12H,10-11H2,1-6H3;3*9-12H,1-8H3;8-9,11-12H,10H2,1-7H3;9-11H,1-8H3;7-10H,1-6H3;6-7,9H,8H2,1-5H3;6-9H,1-5H3;8-10H,7H2,1-6H3;6-8H,1-5H3;1H4.

What are the key properties of 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane?

1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane has a molecular weight of 3408.36 g/mol, XLogP of 71.22, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;2-tert-butyl-6-ethoxy-4-propan-2-ylpyridine;1-tert-butyl-3-(2-methylbutan-2-yl)-5-propan-2-ylbenzene;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;3-(3-tert-butyl-5-propan-2-ylphenyl)-3-methyloxetane;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-tert-butyl-4-propan-2-yl-6-(trifluoromethyl)pyridine;bis(1,3-ditert-butyl-2-methyl-5-propan-2-ylbenzene);tris(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2-(2,2-dimethylpropoxy)-4-propan-2-yl-6-(trifluoromethyl)pyridine;methane is sourced from PubChem (CID 158772548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).