1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol

C19H23F9O — CID 74067348

About 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol

1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol (PubChem CID 74067348) has the molecular formula C19H23F9O and a molecular weight of 438.37 g/mol. Its IUPAC name is 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol.

Molecular Properties

• Compound Name: 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
• PubChem CID: 74067348
• Molecular Formula: C19H23F9O
• Molecular Weight: 438.37 g/mol
• Exact Mass: 438.16
• IUPAC Name: 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
• SMILES: OC(CC(CC=CC1CC2(CCCC2)C1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H23F9O/c20-14(15(21)22)8-12(11-17(29,18(23,24)25)19(26,27)28)4-3-5-13-9-16(10-13)6-1-2-7-16/h3,5,12-13,29H,1-2,4,6-11H2
• InChIKey: ZKRGSYICGKTRBR-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	7.23
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 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol?

The IUPAC name of 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol (CID 74067348) is 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol.

What is the SMILES notation for 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol?

The canonical SMILES for 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol is OC(CC(CC=CC1CC2(CCCC2)C1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol?

The InChIKey is ZKRGSYICGKTRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F9O/c20-14(15(21)22)8-12(11-17(29,18(23,24)25)19(26,27)28)4-3-5-13-9-16(10-13)6-1-2-7-16/h3,5,12-13,29H,1-2,4,6-11H2.

What are the key properties of 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol?

1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol has a molecular weight of 438.37 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,6,7,7-hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol is sourced from PubChem (CID 74067348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).