1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole

C125H169F6N11O10S2 — CID 159181182

About 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole

1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole (PubChem CID 159181182) has the molecular formula C125H169F6N11O10S2 and a molecular weight of 2163.92 g/mol. Its IUPAC name is 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole.

Molecular Properties

• Compound Name: 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole
• PubChem CID: 159181182
• Molecular Formula: C125H169F6N11O10S2
• Molecular Weight: 2163.92 g/mol
• Exact Mass: 2162.24
• IUPAC Name: 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole
• SMILES: C=C1C(C(C)(C)C)c2cc(C)ccc2N1CC.CC(C)(C)C12CCCC1C2.CC(C)(C)C1CCc2occ(-c3ccc(F)cc3)c2C1.CC(C)(C)c1cc2c(cc1F)OC(F)(F)O2.CC(C)(C)c1ccn(C2CCOC2=O)n1.CC(C)(C)c1nc2c(s1)C(=O)NC2.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC1CC1c1cc(C(C)(C)C)on1.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.Cc1noc(C(C)(C)C)c1C(N)=O
• InChI: InChI=1S/C18H21FO.C16H20F2N2.C16H23N.C14H17NOS.C11H11F3O2.C11H16N2O2.C11H17NO.C10H18.C9H14N2O2.C9H12N2OS/c1-18(2,3)13-6-9-17-15(10-13)16(11-20-17)12-4-7-14(19)8-5-12;1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-7-17-12(3)15(16(4,5)6)13-10-11(2)8-9-14(13)17;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-10(2,3)6-4-8-9(5-7(6)12)16-11(13,14)15-8;1-11(2,3)9-4-6-13(12-9)8-5-7-15-10(8)14;1-7-5-8(7)9-6-10(13-12-9)11(2,3)4;1-9(2,3)10-6-4-5-8(10)7-10;1-5-6(8(10)12)7(13-11-5)9(2,3)4;1-9(2,3)8-11-5-4-10-7(12)6(5)13-8/h4-5,7-8,11,13H,6,9-10H2,1-3H3;8-10H,4-7H2,1-3H3;8-10,15H,3,7H2,1-2,4-6H3;5-9H,1-4H3;4-5H,1-3H3;4,6,8H,5,7H2,1-3H3;6-8H,5H2,1-4H3;8H,4-7H2,1-3H3;1-4H3,(H2,10,12);4H2,1-3H3,(H,10,12)
• InChIKey: KMXIKMJCWWMFBO-UHFFFAOYSA-N
• XLogP: 32.21
• TPSA: 263.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2163.92
LogP ≤ 5	32.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

The IUPAC name of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole (CID 159181182) is 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole.

What is the SMILES notation for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

The canonical SMILES for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole is C=C1C(C(C)(C)C)c2cc(C)ccc2N1CC.CC(C)(C)C12CCCC1C2.CC(C)(C)C1CCc2occ(-c3ccc(F)cc3)c2C1.CC(C)(C)c1cc2c(cc1F)OC(F)(F)O2.CC(C)(C)c1ccn(C2CCOC2=O)n1.CC(C)(C)c1nc2c(s1)C(=O)NC2.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC1CC1c1cc(C(C)(C)C)on1.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.Cc1noc(C(C)(C)C)c1C(N)=O.

What is the InChIKey of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

The InChIKey is KMXIKMJCWWMFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO.C16H20F2N2.C16H23N.C14H17NOS.C11H11F3O2.C11H16N2O2.C11H17NO.C10H18.C9H14N2O2.C9H12N2OS/c1-18(2,3)13-6-9-17-15(10-13)16(11-20-17)12-4-7-14(19)8-5-12;1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-7-17-12(3)15(16(4,5)6)13-10-11(2)8-9-14(13)17;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-10(2,3)6-4-8-9(5-7(6)12)16-11(13,14)15-8;1-11(2,3)9-4-6-13(12-9)8-5-7-15-10(8)14;1-7-5-8(7)9-6-10(13-12-9)11(2,3)4;1-9(2,3)10-6-4-5-8(10)7-10;1-5-6(8(10)12)7(13-11-5)9(2,3)4;1-9(2,3)8-11-5-4-10-7(12)6(5)13-8/h4-5,7-8,11,13H,6,9-10H2,1-3H3;8-10H,4-7H2,1-3H3;8-10,15H,3,7H2,1-2,4-6H3;5-9H,1-4H3;4-5H,1-3H3;4,6,8H,5,7H2,1-3H3;6-8H,5H2,1-4H3;8H,4-7H2,1-3H3;1-4H3,(H2,10,12);4H2,1-3H3,(H,10,12).

What are the key properties of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole has a molecular weight of 2163.92 g/mol, XLogP of 32.21, 7 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one;3-tert-butyl-1-ethyl-5-methyl-2-methylidene-3H-indole;5-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole-4-carboxamide;4-tert-butyl-7-methylsulfinylquinoline;3-(3-tert-butylpyrazol-1-yl)oxolan-2-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole is sourced from PubChem (CID 159181182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).