1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane

C14H6F24O — CID 87506221

About 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane

1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane (PubChem CID 87506221) has the molecular formula C14H6F24O and a molecular weight of 646.15 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane.

Molecular Properties

• Compound Name: 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane
• PubChem CID: 87506221
• Molecular Formula: C14H6F24O
• Molecular Weight: 646.15 g/mol
• Exact Mass: 646.00
• IUPAC Name: 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane
• SMILES: FC(CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F
• InChI: InChI=1S/C14H6F24O/c15-3(1-5(17,18)19)7(23,24)9(27,28)11(31,32)13(35,36)39-14(37,38)12(33,34)10(29,30)8(25,26)4(16)2-6(20,21)22/h3-4H,1-2H2
• InChIKey: DVISSBWGJOHEKB-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.15
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
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-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane?

The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane (CID 87506221) is 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane.

What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane?

The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane is FC(CC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F.

What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane?

The InChIKey is DVISSBWGJOHEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F24O/c15-3(1-5(17,18)19)7(23,24)9(27,28)11(31,32)13(35,36)39-14(37,38)12(33,34)10(29,30)8(25,26)4(16)2-6(20,21)22/h3-4H,1-2H2.

What are the key properties of 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane?

1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane has a molecular weight of 646.15 g/mol, XLogP of 8.58, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptoxy)-1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptane is sourced from PubChem (CID 87506221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).