1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole

C75H102F5N7O5S — CID 158234385

About 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-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;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole (PubChem CID 158234385) has the molecular formula C75H102F5N7O5S and a molecular weight of 1308.74 g/mol. Its IUPAC name is 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-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;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole
• PubChem CID: 158234385
• Molecular Formula: C75H102F5N7O5S
• Molecular Weight: 1308.74 g/mol
• Exact Mass: 1307.76
• IUPAC Name: 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole
• SMILES: CC(C)(C)C12CCCC1C2.CC(C)(C)c1cc2c(cc1F)OC(F)(F)O2.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC1CC(=O)NN1c1ncccc1C(C)(C)C.CC1CC1c1cc(C(C)(C)C)on1.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1
• InChI: InChI=1S/C16H20F2N2.C14H17NOS.C13H19N3O.C11H11F3O2.C11H17NO.C10H18/c1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-9-8-11(17)15-16(9)12-10(13(2,3)4)6-5-7-14-12;1-10(2,3)6-4-8-9(5-7(6)12)16-11(13,14)15-8;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/h8-10H,4-7H2,1-3H3;5-9H,1-4H3;5-7,9H,8H2,1-4H3,(H,15,17);4-5H,1-3H3;6-8H,5H2,1-4H3;8H,4-7H2,1-3H3
• InChIKey: GETXRZOQZAIUOX-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 137.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.74
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-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;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole (CID 158234385) is 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-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;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-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;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole is CC(C)(C)C12CCCC1C2.CC(C)(C)c1cc2c(cc1F)OC(F)(F)O2.CC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1.CC1CC(=O)NN1c1ncccc1C(C)(C)C.CC1CC1c1cc(C(C)(C)C)on1.CS(=O)c1ccc2c(C(C)(C)C)ccnc2c1.

What is the InChIKey of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole?

The InChIKey is GETXRZOQZAIUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2.C14H17NOS.C13H19N3O.C11H11F3O2.C11H17NO.C10H18/c1-16(2,3)15-19-12-9-8-11(17)13(18)14(12)20(15)10-6-4-5-7-10;1-14(2,3)12-7-8-15-13-9-10(17(4)16)5-6-11(12)13;1-9-8-11(17)15-16(9)12-10(13(2,3)4)6-5-7-14-12;1-10(2,3)6-4-8-9(5-7(6)12)16-11(13,14)15-8;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/h8-10H,4-7H2,1-3H3;5-9H,1-4H3;5-7,9H,8H2,1-4H3,(H,15,17);4-5H,1-3H3;6-8H,5H2,1-4H3;8H,4-7H2,1-3H3.

What are the key properties of 1-tert-butylbicyclo[3.1.0]hexane;2-tert-butyl-1-cyclopentyl-6,7-difluorobenzimidazole;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-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;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole has a molecular weight of 1308.74 g/mol, XLogP of 19.77, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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;5-tert-butyl-3-(2-methylcyclopropyl)-1,2-oxazole;4-tert-butyl-7-methylsulfinylquinoline;1-(3-tert-butyl-2-pyridinyl)-5-methylpyrazolidin-3-one;5-tert-butyl-2,2,6-trifluoro-1,3-benzodioxole is sourced from PubChem (CID 158234385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).