1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol

C18H21F9O — CID 74067346

About 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol

1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 74067346) has the molecular formula C18H21F9O and a molecular weight of 424.35 g/mol. Its IUPAC name is 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

• Compound Name: 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
• PubChem CID: 74067346
• Molecular Formula: C18H21F9O
• Molecular Weight: 424.35 g/mol
• Exact Mass: 424.14
• IUPAC Name: 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
• SMILES: OC(C(CC=CC1CC2(CCCC2)C1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H21F9O/c19-13(14(20)21)8-12(16(28,17(22,23)24)18(25,26)27)5-3-4-11-9-15(10-11)6-1-2-7-15/h3-4,11-12,28H,1-2,5-10H2
• InChIKey: XUXCVFVEINVUSQ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.35
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?

The IUPAC name of 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol (CID 74067346) is 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol.

What is the SMILES notation for 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?

The canonical SMILES for 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol is OC(C(CC=CC1CC2(CCCC2)C1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?

The InChIKey is XUXCVFVEINVUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F9O/c19-13(14(20)21)8-12(16(28,17(22,23)24)18(25,26)27)5-3-4-11-9-15(10-11)6-1-2-7-15/h3-4,11-12,28H,1-2,5-10H2.

What are the key properties of 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol?

1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 424.35 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,5,6,6-hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 74067346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).