1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene

C20H19F15O — CID 156764892

About 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene

1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene (PubChem CID 156764892) has the molecular formula C20H19F15O and a molecular weight of 560.34 g/mol. Its IUPAC name is 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene.

Molecular Properties

• Compound Name: 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
• PubChem CID: 156764892
• Molecular Formula: C20H19F15O
• Molecular Weight: 560.34 g/mol
• Exact Mass: 560.12
• IUPAC Name: 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
• SMILES: CCCCc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)cc1
• InChI: InChI=1S/C20H19F15O/c1-3-4-5-11-6-8-12(9-7-11)13(36-2)10-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-9,13H,3-5,10H2,1-2H3
• InChIKey: JQELSBZYNJKPDT-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.34
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene?

The IUPAC name of 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene (CID 156764892) is 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene.

What is the SMILES notation for 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene?

The canonical SMILES for 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene is CCCCc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)cc1.

What is the InChIKey of 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene?

The InChIKey is JQELSBZYNJKPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F15O/c1-3-4-5-11-6-8-12(9-7-11)13(36-2)10-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-9,13H,3-5,10H2,1-2H3.

What are the key properties of 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene?

1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene has a molecular weight of 560.34 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene is sourced from PubChem (CID 156764892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).