1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol

C15HF25O2 — CID 87306464

About 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol

1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol (PubChem CID 87306464) has the molecular formula C15HF25O2 and a molecular weight of 688.12 g/mol. Its IUPAC name is 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol.

Molecular Properties

• Compound Name: 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol
• PubChem CID: 87306464
• Molecular Formula: C15HF25O2
• Molecular Weight: 688.12 g/mol
• Exact Mass: 687.96
• IUPAC Name: 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol
• SMILES: OC(F)(C(F)(F)OC1(C(F)(F)F)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15HF25O2/c16-1-5(13(33,34)35,42-15(39,40)12(32,41)11(30,31)14(36,37)38)2(17)8(24,25)3(18,6(1,20)21)10(28,29)4(19,7(1,22)23)9(2,26)27/h41H
• InChIKey: PJKABKYYPRJSED-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.12
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol?

The IUPAC name of 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol (CID 87306464) is 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol.

What is the SMILES notation for 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol?

The canonical SMILES for 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol is OC(F)(C(F)(F)OC1(C(F)(F)F)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol?

The InChIKey is PJKABKYYPRJSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15HF25O2/c16-1-5(13(33,34)35,42-15(39,40)12(32,41)11(30,31)14(36,37)38)2(17)8(24,25)3(18,6(1,20)21)10(28,29)4(19,7(1,22)23)9(2,26)27/h41H.

What are the key properties of 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol?

1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol has a molecular weight of 688.12 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol is sourced from PubChem (CID 87306464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).