4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane

C229H363F7N6O9S2 — CID 161357711

IUPAC4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane
SMILESC.C.C.C.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)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)C1=CCCC1.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(C#N)c1.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.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H17NO.C12H16O.C11H13F3.C11H15NO.2C11H13N.C11H16O2S.C11H16O.3C11H16.C10H13F.C10H21NO.C10H14.C9H13N.C9H16.C8H12O.C8H12S.C7H14.C7H16.C7H14.C6H14.C6H12.C5H9F3O.4CH4/c1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-9(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)10-6-4-5-9(7-10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(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;1-9(2,3)8-6-4-5-7-8;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,(H,13,14);5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;3*5-8H,1-4H3;4-7H,1-3H3;1-7H3;4-8H,1-3H3;4-7H,1-3H3;6H,4-5,7H2,1-3H3;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;4*1H4/b;;;;;;;;;;;;;;;;;;;;6-5-;;;;;;;
InChIKeyVOTMANHKZGZNJQ-AYIWRQFFSA-N
MW3541.58 g/mol
LogP70.28
Rot. Bonds6

About 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane

4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane (PubChem CID 161357711) has the molecular formula C229H363F7N6O9S2 and a molecular weight of 3541.58 g/mol. Its IUPAC name is 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane.

Molecular Properties

Compound Name4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane
PubChem CID161357711
Molecular FormulaC229H363F7N6O9S2
Molecular Weight3541.58 g/mol
Exact Mass3538.75
IUPAC Name4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane
SMILESC.C.C.C.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)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)C1=CCCC1.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(C#N)c1.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.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H17NO.C12H16O.C11H13F3.C11H15NO.2C11H13N.C11H16O2S.C11H16O.3C11H16.C10H13F.C10H21NO.C10H14.C9H13N.C9H16.C8H12O.C8H12S.C7H14.C7H16.C7H14.C6H14.C6H12.C5H9F3O.4CH4/c1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-9(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)10-6-4-5-9(7-10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(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;1-9(2,3)8-6-4-5-7-8;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,(H,13,14);5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;3*5-8H,1-4H3;4-7H,1-3H3;1-7H3;4-8H,1-3H3;4-7H,1-3H3;6H,4-5,7H2,1-3H3;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;4*1H4/b;;;;;;;;;;;;;;;;;;;;6-5-;;;;;;;
InChIKeyVOTMANHKZGZNJQ-AYIWRQFFSA-N
XLogP70.28
TPSA235.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003541.58
LogP ≤ 570.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane with MolForge

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Related Compounds

4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;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;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;methoxymethane;2-methyl-2-(trifluoromethoxy)propane
CID 157551983
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-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;ethane;2-methyl-2-(trifluoromethoxy)propane
CID 158324981
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
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-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane
CID 158741330
4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;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;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;ethane;2-methyl-2-(trifluoromethoxy)propane
CID 159883637
4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;bis(3,3-dimethylbut-1-ene);2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;ethane;2-methyl-2-(trifluoromethoxy)propane
CID 160612601
4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;methoxymethane;2-methyl-2-(2,2,2-trifluoroethoxy)propane
CID 161241152
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-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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 161621643
N-benzyl-2,2-dimethylpropanamide;N-tert-butyl-2,2-dimethylpropanamide;1-tert-butylsulfonylbutane;1-tert-butylsulfonyl-4-methylbenzene;N-cyclohexyl-2,2-dimethylpropanamide;3,3-dimethylbutoxymethylbenzene;3,3-dimethylbutylbenzene;3,3-dimethylbutylcyclohexane;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-4-methylbenzene;2,2-dimethylheptane;5,5-dimethylhexan-2-ylbenzene;4,4-dimethylpentylbenzene;N-(3,5-dimethylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-1-phenylpropan-1-one;3-(2,2-dimethylpropanoyl)benzonitrile;2,2-dimethyl-1-pyridin-4-ylpropan-1-one;2,2,5,5-tetramethylhexane;2,2,5,5-tetramethylhexan-3-one
CID 160801032

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane?
The IUPAC name of 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane (CID 161357711) is 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane.
What is the SMILES notation for 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane?
The canonical SMILES for 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane is C.C.C.C.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)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)C1=CCCC1.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(C#N)c1.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.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane?
The InChIKey is VOTMANHKZGZNJQ-AYIWRQFFSA-N. The full InChI is InChI=1S/C12H17NO.C12H16O.C11H13F3.C11H15NO.2C11H13N.C11H16O2S.C11H16O.3C11H16.C10H13F.C10H21NO.C10H14.C9H13N.C9H16.C8H12O.C8H12S.C7H14.C7H16.C7H14.C6H14.C6H12.C5H9F3O.4CH4/c1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-9(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)10-6-4-5-9(7-10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(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;1-9(2,3)8-6-4-5-7-8;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,(H,13,14);5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;3*5-8H,1-4H3;4-7H,1-3H3;1-7H3;4-8H,1-3H3;4-7H,1-3H3;6H,4-5,7H2,1-3H3;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;4*1H4/b;;;;;;;;;;;;;;;;;;;;6-5-;;;;;;;.
What are the key properties of 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane?
4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane has a molecular weight of 3541.58 g/mol, XLogP of 70.28, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzamide;tert-butylbenzene;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butylcyclopentene;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;N-(4-tert-butylphenyl)acetamide;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;methane;2-methyl-2-(trifluoromethoxy)propane is sourced from PubChem (CID 161357711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).