4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane

C171H269F7N4O7S2 — CID 158644015

About 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane

4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane (PubChem CID 158644015) has the molecular formula C171H269F7N4O7S2 and a molecular weight of 2690.17 g/mol. Its IUPAC name is 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane.

Molecular Properties

• Compound Name: 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane
• PubChem CID: 158644015
• Molecular Formula: C171H269F7N4O7S2
• Molecular Weight: 2690.17 g/mol
• Exact Mass: 2688.01
• IUPAC Name: 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane
• SMILES: C/C=C\C(C)(C)C.C=CC(C)(C)C.CC(=O)N(C(C)(C)C)C(C)(C)C.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)C1CC1.CC(C)(C)OC(F)(F)F.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CCC(C)(C)C.CCCC(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1C(C)(C)C
• InChI: InChI=1S/C12H16O.C11H13F3.C11H15NO.C11H13N.C11H16O2S.2C11H16.C10H13F.C10H21NO.C10H14.C9H13N.C8H12O.C8H12S.C7H14.C7H16.C7H14.C6H14.C6H12.C5H9F3O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-10(2,3)8-4-6-9(7-5-8)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)9-5-7-10(8-6-9)14(4,12)13;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;1-8(12)11(9(2,3)4)10(5,6)7;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-6;2*1-5-6-7(2,3)4;2*1-5-6(2,3)4;1-4(2,3)9-5(6,7)8/h5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;5-8H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;1-7H3;4-8H,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;6H,4-5H2,1-3H3;5-6H2,1-4H3;5-6H,1-4H3;5H2,1-4H3;5H,1H2,2-4H3;1-3H3/b;;;;;;;;;;;;;;;6-5-
• InChIKey: IASXAIGNCPCMSB-JMEHIHDVSA-N
• XLogP: 52.51
• TPSA: 173.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2690.17
LogP ≤ 5	52.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane?

The IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane (CID 158644015) is 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane.

What is the SMILES notation for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane?

The canonical SMILES for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane is C/C=C\C(C)(C)C.C=CC(C)(C)C.CC(=O)N(C(C)(C)C)C(C)(C)C.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)C1CC1.CC(C)(C)OC(F)(F)F.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CCC(C)(C)C.CCCC(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1C(C)(C)C.

What is the InChIKey of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane?

The InChIKey is IASXAIGNCPCMSB-JMEHIHDVSA-N. The full InChI is InChI=1S/C12H16O.C11H13F3.C11H15NO.C11H13N.C11H16O2S.2C11H16.C10H13F.C10H21NO.C10H14.C9H13N.C8H12O.C8H12S.C7H14.C7H16.C7H14.C6H14.C6H12.C5H9F3O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-10(2,3)8-4-6-9(7-5-8)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)9-5-7-10(8-6-9)14(4,12)13;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;1-8(12)11(9(2,3)4)10(5,6)7;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-6;2*1-5-6-7(2,3)4;2*1-5-6(2,3)4;1-4(2,3)9-5(6,7)8/h5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;5-8H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;1-7H3;4-8H,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;6H,4-5H2,1-3H3;5-6H2,1-4H3;5-6H,1-4H3;5H2,1-4H3;5H,1H2,2-4H3;1-3H3/b;;;;;;;;;;;;;;;6-5-;;;.

What are the key properties of 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane?

4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane has a molecular weight of 2690.17 g/mol, XLogP of 52.51, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane is sourced from PubChem (CID 158644015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).