4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane

C172H219F3N14O8S — CID 167587651

About 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane

4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane (PubChem CID 167587651) has the molecular formula C172H219F3N14O8S and a molecular weight of 2699.79 g/mol. Its IUPAC name is 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane.

Molecular Properties

• Compound Name: 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane
• PubChem CID: 167587651
• Molecular Formula: C172H219F3N14O8S
• Molecular Weight: 2699.79 g/mol
• Exact Mass: 2697.68
• IUPAC Name: 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane
• SMILES: C.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1ccc2c(c1)CN=C2.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1CC(=O)N2.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1nc(N)cc2ccccc12.CC1=NCc2cc(C(C)(C)C)ccc21.Cc1[nH]nc2c(C(C)(C)C)c(F)ccc12.Cc1nc2cc(C(C)(C)C)ccc2o1
• InChI: InChI=1S/C13H16N2.C13H17NO.C13H15NO.C13H17N.C13H19N.C12H15FN2.2C12H15NO.2C12H15N.C12H16O2.C12H14S.C11H12F2O2.C11H14N2.CH4/c1-13(2,3)12-10-7-5-4-6-9(10)8-11(14)15-12;1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-9-12-6-5-11(13(2,3)4)7-10(12)8-14-9;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-7-8-5-6-9(13)10(12(2,3)4)11(8)15-14-7;1-8-13-10-7-9(12(2,3)4)5-6-11(10)14-8;1-12(2,3)9-5-4-6-10-8(9)7-11(14)13-10;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;/h4-8H,1-3H3,(H2,14,15);4-6H,7-8H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);5-7H,8H2,1-4H3;4,7-8,14H,5-6,9H2,1-3H3;5-6H,1-4H3,(H,14,15);5-7H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-7H,8H2,1-3H3;4-8,13H,1-3H3;4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3,(H,12,13);1H4
• InChIKey: HZVNJSMFUXNRGW-UHFFFAOYSA-N
• XLogP: 44.82
• TPSA: 302.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2699.79
LogP ≤ 5	44.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane?

The IUPAC name of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane (CID 167587651) is 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane.

What is the SMILES notation for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane?

The canonical SMILES for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane is C.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1ccc2c(c1)CN=C2.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1CC(=O)N2.CC(C)(C)c1cccc2c1CCC(=O)N2.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1nc(N)cc2ccccc12.CC1=NCc2cc(C(C)(C)C)ccc21.Cc1[nH]nc2c(C(C)(C)C)c(F)ccc12.Cc1nc2cc(C(C)(C)C)ccc2o1.

What is the InChIKey of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane?

The InChIKey is HZVNJSMFUXNRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C13H17NO.C13H15NO.C13H17N.C13H19N.C12H15FN2.2C12H15NO.2C12H15N.C12H16O2.C12H14S.C11H12F2O2.C11H14N2.CH4/c1-13(2,3)12-10-7-5-4-6-9(10)8-11(14)15-12;1-13(2,3)10-5-4-6-11-9(10)7-8-12(15)14-11;1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-9-12-6-5-11(13(2,3)4)7-10(12)8-14-9;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-7-8-5-6-9(13)10(12(2,3)4)11(8)15-14-7;1-8-13-10-7-9(12(2,3)4)5-6-11(10)14-8;1-12(2,3)9-5-4-6-10-8(9)7-11(14)13-10;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;/h4-8H,1-3H3,(H2,14,15);4-6H,7-8H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);5-7H,8H2,1-4H3;4,7-8,14H,5-6,9H2,1-3H3;5-6H,1-4H3,(H,14,15);5-7H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);4-7H,8H2,1-3H3;4-8,13H,1-3H3;4-6H,7-8H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3,(H,12,13);1H4.

What are the key properties of 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane?

4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane has a molecular weight of 2699.79 g/mol, XLogP of 44.82, 0 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane is sourced from PubChem (CID 167587651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).