1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline

C142H167F5N10O — CID 159562623

About 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline

1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline (PubChem CID 159562623) has the molecular formula C142H167F5N10O and a molecular weight of 2124.96 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline
• PubChem CID: 159562623
• Molecular Formula: C142H167F5N10O
• Molecular Weight: 2124.96 g/mol
• Exact Mass: 2123.32
• IUPAC Name: 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline
• SMILES: CC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#Cc1ccc(F)c(F)c1.CC(C)(C)C#Cc1cccc(C(F)(F)F)c1.CC(C)(C)CC#CCc1ccc2c[nH]cc2c1.CC(C)(C)CC#CCc1ccc2ccnnc2c1.CC(C)(C)CC#CCc1ccc2ncccc2c1.CC(C)(C)CC#CCc1ccc2nccnc2c1.CC(C)(C)CC#CCc1ccc2ncoc2c1.CC(C)(C)CC#CCc1ccncc1.CC(C)(C)CC#CCc1ccnnc1
• InChI: InChI=1S/C17H19N.2C16H18N2.C16H19N.C15H17NO.C13H13F3.C13H17N.C12H12F2.C12H16N2.C12H18/c1-17(2,3)11-5-4-7-14-9-10-16-15(13-14)8-6-12-18-16;1-16(2,3)10-5-4-6-13-7-8-14-9-11-17-18-15(14)12-13;1-16(2,3)9-5-4-6-13-7-8-14-15(12-13)18-11-10-17-14;1-16(2,3)9-5-4-6-13-7-8-14-11-17-12-15(14)10-13;1-15(2,3)9-5-4-6-12-7-8-13-14(10-12)17-11-16-13;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-13(2,3)9-5-4-6-12-7-10-14-11-8-12;1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;1-12(2,3)8-5-4-6-11-7-9-13-14-10-11;1-12(2,3)10-9-11-7-5-4-6-8-11/h6,8-10,12-13H,7,11H2,1-3H3;7-9,11-12H,6,10H2,1-3H3;7-8,10-12H,6,9H2,1-3H3;7-8,10-12,17H,6,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-6,9H,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-5,8H,1-3H3;7,9-10H,6,8H2,1-3H3;7H,4-6,8H2,1-3H3
• InChIKey: MGUTUDCSFSRVEO-UHFFFAOYSA-N
• XLogP: 35.92
• TPSA: 144.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2124.96
LogP ≤ 5	35.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline?

The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline (CID 159562623) is 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline.

What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline?

The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline is CC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#Cc1ccc(F)c(F)c1.CC(C)(C)C#Cc1cccc(C(F)(F)F)c1.CC(C)(C)CC#CCc1ccc2c[nH]cc2c1.CC(C)(C)CC#CCc1ccc2ccnnc2c1.CC(C)(C)CC#CCc1ccc2ncccc2c1.CC(C)(C)CC#CCc1ccc2nccnc2c1.CC(C)(C)CC#CCc1ccc2ncoc2c1.CC(C)(C)CC#CCc1ccncc1.CC(C)(C)CC#CCc1ccnnc1.

What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline?

The InChIKey is MGUTUDCSFSRVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N.2C16H18N2.C16H19N.C15H17NO.C13H13F3.C13H17N.C12H12F2.C12H16N2.C12H18/c1-17(2,3)11-5-4-7-14-9-10-16-15(13-14)8-6-12-18-16;1-16(2,3)10-5-4-6-13-7-8-14-9-11-17-18-15(14)12-13;1-16(2,3)9-5-4-6-13-7-8-14-15(12-13)18-11-10-17-14;1-16(2,3)9-5-4-6-13-7-8-14-11-17-12-15(14)10-13;1-15(2,3)9-5-4-6-12-7-8-13-14(10-12)17-11-16-13;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-13(2,3)9-5-4-6-12-7-10-14-11-8-12;1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;1-12(2,3)8-5-4-6-11-7-9-13-14-10-11;1-12(2,3)10-9-11-7-5-4-6-8-11/h6,8-10,12-13H,7,11H2,1-3H3;7-9,11-12H,6,10H2,1-3H3;7-8,10-12H,6,9H2,1-3H3;7-8,10-12,17H,6,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-6,9H,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-5,8H,1-3H3;7,9-10H,6,8H2,1-3H3;7H,4-6,8H2,1-3H3.

What are the key properties of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline?

1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline has a molecular weight of 2124.96 g/mol, XLogP of 35.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline is sourced from PubChem (CID 159562623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).