1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene

C19H19F13O — CID 156764602

About 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene

1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene (PubChem CID 156764602) has the molecular formula C19H19F13O and a molecular weight of 510.33 g/mol. Its IUPAC name is 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene.

Molecular Properties

• Compound Name: 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
• PubChem CID: 156764602
• Molecular Formula: C19H19F13O
• Molecular Weight: 510.33 g/mol
• Exact Mass: 510.12
• IUPAC Name: 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
• SMILES: CCCCc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
• InChI: InChI=1S/C19H19F13O/c1-3-4-6-11-7-5-8-12(9-11)13(33-2)10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5,7-9,13H,3-4,6,10H2,1-2H3
• InChIKey: SBEWVLVNKWQVKH-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	7.85
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-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene?

The IUPAC name of 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene (CID 156764602) is 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene.

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

The canonical SMILES for 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene is CCCCc1cccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1.

What is the InChIKey of 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene?

The InChIKey is SBEWVLVNKWQVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F13O/c1-3-4-6-11-7-5-8-12(9-11)13(33-2)10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5,7-9,13H,3-4,6,10H2,1-2H3.

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

1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene has a molecular weight of 510.33 g/mol, XLogP of 7.85, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene is sourced from PubChem (CID 156764602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).