6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

C97H142ClF3N2OS — CID 158419777

About 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (PubChem CID 158419777) has the molecular formula C97H142ClF3N2OS and a molecular weight of 1476.73 g/mol. Its IUPAC name is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

Molecular Properties

• Compound Name: 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
• PubChem CID: 158419777
• Molecular Formula: C97H142ClF3N2OS
• Molecular Weight: 1476.73 g/mol
• Exact Mass: 1475.05
• IUPAC Name: 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12
• InChI: InChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.C11H13N.C11H16.C10H13Cl.7C2H6/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-11(2,3)10-8-6-5-7-9-10;1-3-10(2,11)9-7-5-4-6-8-9;7*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3;7*1-2H3
• InChIKey: HAIRODMSMFZFCF-UHFFFAOYSA-N
• XLogP: 34.10
• TPSA: 52.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1476.73
LogP ≤ 5	34.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (CID 158419777) is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

What is the SMILES notation for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The canonical SMILES for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.

What is the InChIKey of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

The InChIKey is HAIRODMSMFZFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C12H14O.C12H14S.C11H13F3.C11H13N.C11H16.C10H13Cl.7C2H6/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-11(2,3)10-8-6-5-7-9-10;1-3-10(2,11)9-7-5-4-6-8-9;7*1-2/h4-11,17H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3;7*1-2H3.

What are the key properties of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene has a molecular weight of 1476.73 g/mol, XLogP of 34.10, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is sourced from PubChem (CID 158419777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).