3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene

C15H3F25O — CID 151074158

About 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene

3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene (PubChem CID 151074158) has the molecular formula C15H3F25O and a molecular weight of 674.14 g/mol. Its IUPAC name is 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene.

Molecular Properties

• Compound Name: 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene
• PubChem CID: 151074158
• Molecular Formula: C15H3F25O
• Molecular Weight: 674.14 g/mol
• Exact Mass: 673.98
• IUPAC Name: 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene
• SMILES: FC1C=CC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C1(F)F
• InChI: InChI=1S/C15H3F25O/c16-3-1-2-4(17,6(20,21)5(3,18)19)41-15(39,40)13(34,35)11(30,31)9(26,27)7(22,23)8(24,25)10(28,29)12(32,33)14(36,37)38/h1-3H
• InChIKey: MITDVFSGWNJKNH-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.14
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene?

The IUPAC name of 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene (CID 151074158) is 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene.

What is the SMILES notation for 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene?

The canonical SMILES for 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene is FC1C=CC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C1(F)F.

What is the InChIKey of 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene?

The InChIKey is MITDVFSGWNJKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H3F25O/c16-3-1-2-4(17,6(20,21)5(3,18)19)41-15(39,40)13(34,35)11(30,31)9(26,27)7(22,23)8(24,25)10(28,29)12(32,33)14(36,37)38/h1-3H.

What are the key properties of 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene?

3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene has a molecular weight of 674.14 g/mol, XLogP of 8.45, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene is sourced from PubChem (CID 151074158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).