1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane

C163H242F9N13O14S2 — CID 167540399

About 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane

1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane (PubChem CID 167540399) has the molecular formula C163H242F9N13O14S2 and a molecular weight of 2842.92 g/mol. Its IUPAC name is 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane.

Molecular Properties

• Compound Name: 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane
• PubChem CID: 167540399
• Molecular Formula: C163H242F9N13O14S2
• Molecular Weight: 2842.92 g/mol
• Exact Mass: 2840.79
• IUPAC Name: 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane
• SMILES: CC(C)(C)CCN1C(=O)NC2(CCCCC2)C1=O.CC(C)(C)CCOCc1ccccc1.CC(C)(C)COCC(F)(F)F.CC(C)(C)Cc1ccc(OC(F)(F)F)cc1.CC(C)(C)c1cccc(Nc2ncccn2)c1.CC(C)(C)c1nccc2ccccc12.CC(OCC1CC1)C(C)(C)C.COCc1nc(C)c(C(C)(C)C)s1.COc1cc(C(C)(C)C)ccc1OCC(N)=O.COc1ccc(CCC(C)(C)C)cc1OC.Cc1c(C(C)(C)C)cnn1-c1ccc(C(F)(F)F)cn1.Cc1nc(CC(C)C)sc1C(C)(C)C.Cc1noc(C)c1COc1cccc(CC(C)(C)C)c1
• InChI: InChI=1S/C17H23NO2.C14H16F3N3.C14H17N3.C14H24N2O2.C14H22O2.C13H19NO3.C13H15N.C13H20O.C12H15F3O.C12H21NS.C10H17NOS.C10H20O.C7H13F3O/c1-12-16(13(2)20-18-12)11-19-15-8-6-7-14(9-15)10-17(3,4)5;1-9-11(13(2,3)4)8-19-20(9)12-6-5-10(7-18-12)14(15,16)17;1-14(2,3)11-6-4-7-12(10-11)17-13-15-8-5-9-16-13;1-13(2,3)9-10-16-11(17)14(15-12(16)18)7-5-4-6-8-14;1-14(2,3)9-8-11-6-7-12(15-4)13(10-11)16-5;1-13(2,3)9-5-6-10(11(7-9)16-4)17-8-12(14)15;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;1-11(2,3)8-9-4-6-10(7-5-9)16-12(13,14)15;1-8(2)7-10-13-9(3)11(14-10)12(4,5)6;1-7-9(10(2,3)4)13-8(11-7)6-12-5;1-8(10(2,3)4)11-7-9-5-6-9;1-6(2,3)4-11-5-7(8,9)10/h6-9H,10-11H2,1-5H3;5-8H,1-4H3;4-10H,1-3H3,(H,15,16,17);4-10H2,1-3H3,(H,15,18);6-7,10H,8-9H2,1-5H3;5-7H,8H2,1-4H3,(H2,14,15);4-9H,1-3H3;4-8H,9-11H2,1-3H3;4-7H,8H2,1-3H3;8H,7H2,1-6H3;6H2,1-5H3;8-9H,5-7H2,1-4H3;4-5H2,1-3H3
• InChIKey: BCMUCVZFQXCUTB-UHFFFAOYSA-N
• XLogP: 43.73
• TPSA: 318.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2842.92
LogP ≤ 5	43.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane?

The IUPAC name of 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane (CID 167540399) is 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane.

What is the SMILES notation for 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane?

The canonical SMILES for 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane is CC(C)(C)CCN1C(=O)NC2(CCCCC2)C1=O.CC(C)(C)CCOCc1ccccc1.CC(C)(C)COCC(F)(F)F.CC(C)(C)Cc1ccc(OC(F)(F)F)cc1.CC(C)(C)c1cccc(Nc2ncccn2)c1.CC(C)(C)c1nccc2ccccc12.CC(OCC1CC1)C(C)(C)C.COCc1nc(C)c(C(C)(C)C)s1.COc1cc(C(C)(C)C)ccc1OCC(N)=O.COc1ccc(CCC(C)(C)C)cc1OC.Cc1c(C(C)(C)C)cnn1-c1ccc(C(F)(F)F)cn1.Cc1nc(CC(C)C)sc1C(C)(C)C.Cc1noc(C)c1COc1cccc(CC(C)(C)C)c1.

What is the InChIKey of 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane?

The InChIKey is BCMUCVZFQXCUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C14H16F3N3.C14H17N3.C14H24N2O2.C14H22O2.C13H19NO3.C13H15N.C13H20O.C12H15F3O.C12H21NS.C10H17NOS.C10H20O.C7H13F3O/c1-12-16(13(2)20-18-12)11-19-15-8-6-7-14(9-15)10-17(3,4)5;1-9-11(13(2,3)4)8-19-20(9)12-6-5-10(7-18-12)14(15,16)17;1-14(2,3)11-6-4-7-12(10-11)17-13-15-8-5-9-16-13;1-13(2,3)9-10-16-11(17)14(15-12(16)18)7-5-4-6-8-14;1-14(2,3)9-8-11-6-7-12(15-4)13(10-11)16-5;1-13(2,3)9-5-6-10(11(7-9)16-4)17-8-12(14)15;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;1-11(2,3)8-9-4-6-10(7-5-9)16-12(13,14)15;1-8(2)7-10-13-9(3)11(14-10)12(4,5)6;1-7-9(10(2,3)4)13-8(11-7)6-12-5;1-8(10(2,3)4)11-7-9-5-6-9;1-6(2,3)4-11-5-7(8,9)10/h6-9H,10-11H2,1-5H3;5-8H,1-4H3;4-10H,1-3H3,(H,15,16,17);4-10H2,1-3H3,(H,15,18);6-7,10H,8-9H2,1-5H3;5-7H,8H2,1-4H3,(H2,14,15);4-9H,1-3H3;4-8H,9-11H2,1-3H3;4-7H,8H2,1-3H3;8H,7H2,1-6H3;6H2,1-5H3;8-9H,5-7H2,1-4H3;4-5H2,1-3H3.

What are the key properties of 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane?

1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane has a molecular weight of 2842.92 g/mol, XLogP of 43.73, 32 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylisoquinoline;5-tert-butyl-2-(methoxymethyl)-4-methyl-1,3-thiazole;2-(4-tert-butyl-2-methoxyphenoxy)acetamide;5-tert-butyl-4-methyl-2-(2-methylpropyl)-1,3-thiazole;2-(4-tert-butyl-5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine;N-(3-tert-butylphenyl)pyrimidin-2-amine;3,3-dimethylbutan-2-yloxymethylcyclopropane;3,3-dimethylbutoxymethylbenzene;3-(3,3-dimethylbutyl)-1,3-diazaspiro[4.5]decane-2,4-dione;4-(3,3-dimethylbutyl)-1,2-dimethoxybenzene;4-[[3-(2,2-dimethylpropyl)phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;1-(2,2-dimethylpropyl)-4-(trifluoromethoxy)benzene;2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propane is sourced from PubChem (CID 167540399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).