4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol

C188H259ClF8N6O15 — CID 159921049

About 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol

4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol (PubChem CID 159921049) has the molecular formula C188H259ClF8N6O15 and a molecular weight of 3030.60 g/mol. Its IUPAC name is 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol
• PubChem CID: 159921049
• Molecular Formula: C188H259ClF8N6O15
• Molecular Weight: 3030.60 g/mol
• Exact Mass: 3027.92
• IUPAC Name: 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol
• SMILES: CC(C)(C)C#CC(C)(C)O.CC(C)(C)C#CC1CC1.CC(C)(C)C(OC(F)(F)c1cccnc1)C1CC1.CC(C)(C)C(OCc1ccccn1)C1CC1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(Cl)cc1F.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1.CC(OC(F)(F)c1cccnc1)C(C)(C)C.CCOC(=O)c1cccc(C(C)(C)C)c1.Cc1ccc(COCC(C)(C)C)c(C)c1.Cc1ccc(COCC(C)(C)C)nc1
• InChI: InChI=1S/C16H18O.C14H19F2NO.C14H21NO.C14H22O.C13H18O2.C12H17F2NO.C12H19NO.C11H13F3O.C11H15NO.C11H13N.2C11H14O2.C10H12ClF.C10H14.C9H16O.C9H14/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-13(2,3)12(10-6-7-10)18-14(15,16)11-5-4-8-17-9-11;1-14(2,3)13(11-7-8-11)16-10-12-6-4-5-9-15-12;1-11-6-7-13(12(2)8-11)9-15-10-14(3,4)5;1-5-15-12(14)10-7-6-8-11(9-10)13(2,3)4;1-9(11(2,3)4)16-12(13,14)10-6-5-7-15-8-10;1-10-5-6-11(13-7-10)8-14-9-12(2,3)4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)6-7-9(4,5)10;1-9(2,3)7-6-8-4-5-8/h4-12H,1-3H3;4-5,8-10,12H,6-7H2,1-3H3;4-6,9,11,13H,7-8,10H2,1-3H3;6-8H,9-10H2,1-5H3;6-9H,5H2,1-4H3;5-9H,1-4H3;5-7H,8-9H2,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;2*4-7H,1-3H3,(H,12,13);4-6H,1-3H3;4-8H,1-3H3;10H,1-5H3;8H,4-5H2,1-3H3
• InChIKey: NYJXUCSEBGKUOI-UHFFFAOYSA-N
• XLogP: 50.93
• TPSA: 304.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3030.60
LogP ≤ 5	50.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol?

The IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol (CID 159921049) is 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol.

What is the SMILES notation for 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol?

The canonical SMILES for 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol is CC(C)(C)C#CC(C)(C)O.CC(C)(C)C#CC1CC1.CC(C)(C)C(OC(F)(F)c1cccnc1)C1CC1.CC(C)(C)C(OCc1ccccn1)C1CC1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(Cl)cc1F.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1.CC(OC(F)(F)c1cccnc1)C(C)(C)C.CCOC(=O)c1cccc(C(C)(C)C)c1.Cc1ccc(COCC(C)(C)C)c(C)c1.Cc1ccc(COCC(C)(C)C)nc1.

What is the InChIKey of 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol?

The InChIKey is NYJXUCSEBGKUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C14H19F2NO.C14H21NO.C14H22O.C13H18O2.C12H17F2NO.C12H19NO.C11H13F3O.C11H15NO.C11H13N.2C11H14O2.C10H12ClF.C10H14.C9H16O.C9H14/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-13(2,3)12(10-6-7-10)18-14(15,16)11-5-4-8-17-9-11;1-14(2,3)13(11-7-8-11)16-10-12-6-4-5-9-15-12;1-11-6-7-13(12(2)8-11)9-15-10-14(3,4)5;1-5-15-12(14)10-7-6-8-11(9-10)13(2,3)4;1-9(11(2,3)4)16-12(13,14)10-6-5-7-15-8-10;1-10-5-6-11(13-7-10)8-14-9-12(2,3)4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)6-7-9(4,5)10;1-9(2,3)7-6-8-4-5-8/h4-12H,1-3H3;4-5,8-10,12H,6-7H2,1-3H3;4-6,9,11,13H,7-8,10H2,1-3H3;6-8H,9-10H2,1-5H3;6-9H,5H2,1-4H3;5-9H,1-4H3;5-7H,8-9H2,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;2*4-7H,1-3H3,(H,12,13);4-6H,1-3H3;4-8H,1-3H3;10H,1-5H3;8H,4-5H2,1-3H3.

What are the key properties of 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol?

4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol has a molecular weight of 3030.60 g/mol, XLogP of 50.93, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;4-tert-butylbenzonitrile;1-tert-butyl-4-chloro-2-fluorobenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-4-(trifluoromethoxy)benzene;3-[(1-cyclopropyl-2,2-dimethylpropoxy)-difluoromethyl]pyridine;2-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]pyridine;3-[3,3-dimethylbutan-2-yloxy(difluoro)methyl]pyridine;3,3-dimethylbut-1-ynylcyclopropane;1-(2,2-dimethylpropoxymethyl)-2,4-dimethylbenzene;2-(2,2-dimethylpropoxymethyl)-5-methylpyridine;ethyl 3-tert-butylbenzoate;2,5,5-trimethylhex-3-yn-2-ol is sourced from PubChem (CID 159921049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).