1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol

C18H14F16O — CID 162347393

About 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol

1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol (PubChem CID 162347393) has the molecular formula C18H14F16O and a molecular weight of 550.28 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol.

Molecular Properties

• Compound Name: 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol
• PubChem CID: 162347393
• Molecular Formula: C18H14F16O
• Molecular Weight: 550.28 g/mol
• Exact Mass: 550.08
• IUPAC Name: 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-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)C(F)(F)F)c1
• InChI: InChI=1S/C18H14F16O/c1-8(2)9-4-3-5-10(6-9)11(35,17(29,30)31)7-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)18(32,33)34/h3-6,8,35H,7H2,1-2H3
• InChIKey: VROWPRIOYWSIBO-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.28
LogP ≤ 5	7.69
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 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol?

The IUPAC name of 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol (CID 162347393) is 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol.

What is the SMILES notation for 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol?

The canonical SMILES for 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-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)C(F)(F)F)c1.

What is the InChIKey of 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol?

The InChIKey is VROWPRIOYWSIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F16O/c1-8(2)9-4-3-5-10(6-9)11(35,17(29,30)31)7-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)18(32,33)34/h3-6,8,35H,7H2,1-2H3.

What are the key properties of 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol?

1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol has a molecular weight of 550.28 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol is sourced from PubChem (CID 162347393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).