3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol

C17H15F13O — CID 156765512

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol (PubChem CID 156765512) has the molecular formula C17H15F13O and a molecular weight of 482.28 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol
• PubChem CID: 156765512
• Molecular Formula: C17H15F13O
• Molecular Weight: 482.28 g/mol
• Exact Mass: 482.09
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol
• SMILES: CC(C)c1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C17H15F13O/c1-8(2)9-4-3-5-10(6-9)11(31)7-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h3-6,8,11,31H,7H2,1-2H3
• InChIKey: VPCZCVDAMKVWOM-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.28
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol?

The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol (CID 156765512) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol.

What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol?

The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol is CC(C)c1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol?

The InChIKey is VPCZCVDAMKVWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F13O/c1-8(2)9-4-3-5-10(6-9)11(31)7-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h3-6,8,11,31H,7H2,1-2H3.

What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol?

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol has a molecular weight of 482.28 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol is sourced from PubChem (CID 156765512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).