5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline

C132H183F2N5O10 — CID 157460052

About 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline

5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 157460052) has the molecular formula C132H183F2N5O10 and a molecular weight of 2037.94 g/mol. Its IUPAC name is 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

• Compound Name: 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline
• PubChem CID: 157460052
• Molecular Formula: C132H183F2N5O10
• Molecular Weight: 2037.94 g/mol
• Exact Mass: 2036.39
• IUPAC Name: 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline
• SMILES: CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCCN2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCO2.CC1(C)Cc2cc(C(C)(C)C)ccc2O1.CC1(C)Cc2ccc(C(C)(C)C)cc2C1.CCN1C(=O)COc2ccc(C(C)(C)C)cc21.CCN1CCc2cc(C(C)(C)C)ccc21.CN1C(=O)COc2ccc(C(C)(C)C)cc21.CN1CCOc2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C15H22.C14H19NO2.C14H21N.C14H20O.C13H17NO2.C13H19NO.C13H19N.C13H18.C12H16O2.C11H12F2O2/c1-14(2,3)13-7-6-11-9-15(4,5)10-12(11)8-13;1-5-15-11-8-10(14(2,3)4)6-7-12(11)17-9-13(15)16;1-5-15-9-8-11-10-12(14(2,3)4)6-7-13(11)15;1-13(2,3)11-6-7-12-10(8-11)9-14(4,5)15-12;1-13(2,3)9-5-6-11-10(7-9)14(4)12(15)8-16-11;1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8/h6-8H,9-10H2,1-5H3;6-8H,5,9H2,1-4H3;6-7,10H,5,8-9H2,1-4H3;6-8H,9H2,1-5H3;5-7H,8H2,1-4H3;5-6,9H,7-8H2,1-4H3;6-7,9,14H,4-5,8H2,1-3H3;7-9H,4-6H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,1-3H3
• InChIKey: BTUUKROMHHXVRL-UHFFFAOYSA-N
• XLogP: 31.93
• TPSA: 132.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.94
LogP ≤ 5	31.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline?

The IUPAC name of 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 157460052) is 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline.

What is the SMILES notation for 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline?

The canonical SMILES for 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline is CC(C)(C)c1ccc2c(c1)CCC2.CC(C)(C)c1ccc2c(c1)CCCN2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCCO2.CC1(C)Cc2cc(C(C)(C)C)ccc2O1.CC1(C)Cc2ccc(C(C)(C)C)cc2C1.CCN1C(=O)COc2ccc(C(C)(C)C)cc21.CCN1CCc2cc(C(C)(C)C)ccc21.CN1C(=O)COc2ccc(C(C)(C)C)cc21.CN1CCOc2cc(C(C)(C)C)ccc21.

What is the InChIKey of 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline?

The InChIKey is BTUUKROMHHXVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22.C14H19NO2.C14H21N.C14H20O.C13H17NO2.C13H19NO.C13H19N.C13H18.C12H16O2.C11H12F2O2/c1-14(2,3)13-7-6-11-9-15(4,5)10-12(11)8-13;1-5-15-11-8-10(14(2,3)4)6-7-12(11)17-9-13(15)16;1-5-15-9-8-11-10-12(14(2,3)4)6-7-13(11)15;1-13(2,3)11-6-7-12-10(8-11)9-14(4,5)15-12;1-13(2,3)9-5-6-11-10(7-9)14(4)12(15)8-16-11;1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8/h6-8H,9-10H2,1-5H3;6-8H,5,9H2,1-4H3;6-7,10H,5,8-9H2,1-4H3;6-8H,9H2,1-5H3;5-7H,8H2,1-4H3;5-6,9H,7-8H2,1-4H3;6-7,9,14H,4-5,8H2,1-3H3;7-9H,4-6H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,1-3H3.

What are the key properties of 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline?

5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 2037.94 g/mol, XLogP of 31.93, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,2-dimethyl-3H-1-benzofuran;5-tert-butyl-2,2-dimethyl-1,3-dihydroindene;6-tert-butyl-4-ethyl-1,4-benzoxazin-3-one;5-tert-butyl-1-ethyl-2,3-dihydroindole;6-tert-butyl-4-methyl-1,4-benzoxazin-3-one;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;6-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157460052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).