1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate

C165H230FN9O9S2 — CID 159468904

About 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate

1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate (PubChem CID 159468904) has the molecular formula C165H230FN9O9S2 and a molecular weight of 2566.84 g/mol. Its IUPAC name is 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate
• PubChem CID: 159468904
• Molecular Formula: C165H230FN9O9S2
• Molecular Weight: 2566.84 g/mol
• Exact Mass: 2564.72
• IUPAC Name: 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate
• SMILES: CC(C)(C)C1CC1c1ccc(F)cc1.CC(C)(C)C1CCCN(c2cnccn2)C1.CC(C)(C)COc1ccc2c(c1)CCC2.CC(C)(C)COc1cccc(C#N)c1.CC(C)(C)c1ccc(NC(=O)c2ccccn2)cc1.CC(C)(C)c1ccc(OCC2CC2)cc1.CC(Oc1ccc(C#N)cc1)C(C)(C)C.CC1CCc2sc(C(C)(C)C)cc2C1.CCc1ccccc1OCC(C)(C)C.COC(=O)c1cncc(C(C)(C)C)c1.Cc1c(C(C)(C)C)oc2ccccc12.Cc1ccc(CC(C)(C)C)s1.Cc1cccc(C(C)(C)C)n1
• InChI: InChI=1S/C16H18N2O.2C14H20O.C13H17F.C13H21N3.C13H17NO.C13H16O.C13H20O.C13H20S.C12H15NO.C11H15NO2.C10H15N.C10H16S/c1-16(2,3)12-7-9-13(10-8-12)18-15(19)14-6-4-5-11-17-14;1-14(2,3)12-6-8-13(9-7-12)15-10-11-4-5-11;1-14(2,3)10-15-13-8-7-11-5-4-6-12(11)9-13;1-13(2,3)12-8-11(12)9-4-6-10(14)7-5-9;1-13(2,3)11-5-4-8-16(10-11)12-9-14-6-7-15-12;1-10(13(2,3)4)15-12-7-5-11(9-14)6-8-12;1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4;1-5-11-8-6-7-9-12(11)14-10-13(2,3)4;1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4;1-12(2,3)9-14-11-6-4-5-10(7-11)8-13;1-11(2,3)9-5-8(6-12-7-9)10(13)14-4;1-8-6-5-7-9(11-8)10(2,3)4;1-8-5-6-9(11-8)7-10(2,3)4/h4-11H,1-3H3,(H,18,19);6-9,11H,4-5,10H2,1-3H3;7-9H,4-6,10H2,1-3H3;4-7,11-12H,8H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-8,10H,1-4H3;5-8H,1-4H3;6-9H,5,10H2,1-4H3;8-9H,5-7H2,1-4H3;4-7H,9H2,1-3H3;5-7H,1-4H3;5-7H,1-4H3;5-6H,7H2,1-4H3
• InChIKey: LVNRUCDKSOUHPW-UHFFFAOYSA-N
• XLogP: 44.46
• TPSA: 229.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2566.84
LogP ≤ 5	44.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate?

The IUPAC name of 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate (CID 159468904) is 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate.

What is the SMILES notation for 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate?

The canonical SMILES for 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate is CC(C)(C)C1CC1c1ccc(F)cc1.CC(C)(C)C1CCCN(c2cnccn2)C1.CC(C)(C)COc1ccc2c(c1)CCC2.CC(C)(C)COc1cccc(C#N)c1.CC(C)(C)c1ccc(NC(=O)c2ccccn2)cc1.CC(C)(C)c1ccc(OCC2CC2)cc1.CC(Oc1ccc(C#N)cc1)C(C)(C)C.CC1CCc2sc(C(C)(C)C)cc2C1.CCc1ccccc1OCC(C)(C)C.COC(=O)c1cncc(C(C)(C)C)c1.Cc1c(C(C)(C)C)oc2ccccc12.Cc1ccc(CC(C)(C)C)s1.Cc1cccc(C(C)(C)C)n1.

What is the InChIKey of 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate?

The InChIKey is LVNRUCDKSOUHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.2C14H20O.C13H17F.C13H21N3.C13H17NO.C13H16O.C13H20O.C13H20S.C12H15NO.C11H15NO2.C10H15N.C10H16S/c1-16(2,3)12-7-9-13(10-8-12)18-15(19)14-6-4-5-11-17-14;1-14(2,3)12-6-8-13(9-7-12)15-10-11-4-5-11;1-14(2,3)10-15-13-8-7-11-5-4-6-12(11)9-13;1-13(2,3)12-8-11(12)9-4-6-10(14)7-5-9;1-13(2,3)11-5-4-8-16(10-11)12-9-14-6-7-15-12;1-10(13(2,3)4)15-12-7-5-11(9-14)6-8-12;1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4;1-5-11-8-6-7-9-12(11)14-10-13(2,3)4;1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4;1-12(2,3)9-14-11-6-4-5-10(7-11)8-13;1-11(2,3)9-5-8(6-12-7-9)10(13)14-4;1-8-6-5-7-9(11-8)10(2,3)4;1-8-5-6-9(11-8)7-10(2,3)4/h4-11H,1-3H3,(H,18,19);6-9,11H,4-5,10H2,1-3H3;7-9H,4-6,10H2,1-3H3;4-7,11-12H,8H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-8,10H,1-4H3;5-8H,1-4H3;6-9H,5,10H2,1-4H3;8-9H,5-7H2,1-4H3;4-7H,9H2,1-3H3;5-7H,1-4H3;5-7H,1-4H3;5-6H,7H2,1-4H3.

What are the key properties of 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate?

1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate has a molecular weight of 2566.84 g/mol, XLogP of 44.46, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate is sourced from PubChem (CID 159468904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).