1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene

C272H393Cl2F5N6O15S2 — CID 159167322

IUPAC1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene
SMILESCC(=O)NCc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1ccccc1O.CC(C)Oc1ccccc1C(C)(C)C.CC(C)c1ccc(C(C)(C)C)cc1.CCOc1cccc(C(C)(C)C)c1.CCc1ccc(C(C)(C)C)cc1.CN(C)Cc1ccccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(OC)c1OC.COc1ccc(F)cc1C(C)(C)C.COc1cccc(C(C)(C)C)c1.CS(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(C)c1.Cc1ccc(C)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H21NO2.C15H23NO.C13H19NO.C13H21N.C13H20O3.C13H20O.C13H20.C12H15N.C12H18O.3C12H18.C11H15Cl.C11H15FO.C11H15F.C11H17NO2S.C11H16OS.C11H16O.C11H16.C10H13Cl.C10H12F2.C10H13F.C10H14O/c1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-10(15)14-9-11-5-7-12(8-6-11)13(2,3)4;1-13(2,3)12-9-7-6-8-11(12)10-14(4)5;1-13(2,3)9-7-10(14-4)12(16-6)11(8-9)15-5;1-10(2)14-12-9-7-6-8-11(12)13(3,4)5;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-5-13-11-8-6-7-10(9-11)12(2,3)4;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-6-7-10(2)11(8-9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)13(4)12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,8-11H2,1-3H3;4-7H,8-12H2,1-3H3;5-8H,9H2,1-4H3,(H,14,15);6-9H,10H2,1-5H3;7-8H,1-6H3;6-10H,1-5H3;6-10H,1-5H3;4-8,13H,1-3H3;6-9H,5H2,1-4H3;2*6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-8,12H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7,11H,1-3H3
InChIKeyKLFUYQJUXIKALD-UHFFFAOYSA-N
MW4217.19 g/mol
LogP74.01
Rot. Bonds21

About 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene

1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene (PubChem CID 159167322) has the molecular formula C272H393Cl2F5N6O15S2 and a molecular weight of 4217.19 g/mol. Its IUPAC name is 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene
PubChem CID159167322
Molecular FormulaC272H393Cl2F5N6O15S2
Molecular Weight4217.19 g/mol
Exact Mass4212.89
IUPAC Name1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene
SMILESCC(=O)NCc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1ccccc1O.CC(C)Oc1ccccc1C(C)(C)C.CC(C)c1ccc(C(C)(C)C)cc1.CCOc1cccc(C(C)(C)C)c1.CCc1ccc(C(C)(C)C)cc1.CN(C)Cc1ccccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(OC)c1OC.COc1ccc(F)cc1C(C)(C)C.COc1cccc(C(C)(C)C)c1.CS(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(C)c1.Cc1ccc(C)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H21NO2.C15H23NO.C13H19NO.C13H21N.C13H20O3.C13H20O.C13H20.C12H15N.C12H18O.3C12H18.C11H15Cl.C11H15FO.C11H15F.C11H17NO2S.C11H16OS.C11H16O.C11H16.C10H13Cl.C10H12F2.C10H13F.C10H14O/c1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-10(15)14-9-11-5-7-12(8-6-11)13(2,3)4;1-13(2,3)12-9-7-6-8-11(12)10-14(4)5;1-13(2,3)9-7-10(14-4)12(16-6)11(8-9)15-5;1-10(2)14-12-9-7-6-8-11(12)13(3,4)5;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-5-13-11-8-6-7-10(9-11)12(2,3)4;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-6-7-10(2)11(8-9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)13(4)12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,8-11H2,1-3H3;4-7H,8-12H2,1-3H3;5-8H,9H2,1-4H3,(H,14,15);6-9H,10H2,1-5H3;7-8H,1-6H3;6-10H,1-5H3;6-10H,1-5H3;4-8,13H,1-3H3;6-9H,5H2,1-4H3;2*6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-8,12H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7,11H,1-3H3
InChIKeyKLFUYQJUXIKALD-UHFFFAOYSA-N
XLogP74.01
TPSA238.22 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms302
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004217.19
LogP ≤ 574.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene?
The IUPAC name of 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene (CID 159167322) is 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene.
What is the SMILES notation for 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene?
The canonical SMILES for 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene is CC(=O)NCc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1ccccc1O.CC(C)Oc1ccccc1C(C)(C)C.CC(C)c1ccc(C(C)(C)C)cc1.CCOc1cccc(C(C)(C)C)c1.CCc1ccc(C(C)(C)C)cc1.CN(C)Cc1ccccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(OC)c1OC.COc1ccc(F)cc1C(C)(C)C.COc1cccc(C(C)(C)C)c1.CS(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(C)c1.Cc1ccc(C)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene?
The InChIKey is KLFUYQJUXIKALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C15H23NO.C13H19NO.C13H21N.C13H20O3.C13H20O.C13H20.C12H15N.C12H18O.3C12H18.C11H15Cl.C11H15FO.C11H15F.C11H17NO2S.C11H16OS.C11H16O.C11H16.C10H13Cl.C10H12F2.C10H13F.C10H14O/c1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-10(15)14-9-11-5-7-12(8-6-11)13(2,3)4;1-13(2,3)12-9-7-6-8-11(12)10-14(4)5;1-13(2,3)9-7-10(14-4)12(16-6)11(8-9)15-5;1-10(2)14-12-9-7-6-8-11(12)13(3,4)5;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-5-13-11-8-6-7-10(9-11)12(2,3)4;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-6-7-10(2)11(8-9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)13(4)12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,8-11H2,1-3H3;4-7H,8-12H2,1-3H3;5-8H,9H2,1-4H3,(H,14,15);6-9H,10H2,1-5H3;7-8H,1-6H3;6-10H,1-5H3;6-10H,1-5H3;4-8,13H,1-3H3;6-9H,5H2,1-4H3;2*6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-8,12H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7,11H,1-3H3.
What are the key properties of 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene?
1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene has a molecular weight of 4217.19 g/mol, XLogP of 74.01, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene;5-tert-butyl-1,2,3-trimethoxybenzene is sourced from PubChem (CID 159167322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).