1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene

C17F28O — CID 101047022

About 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene

1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene (PubChem CID 101047022) has the molecular formula C17F28O and a molecular weight of 752.13 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene.

Molecular Properties

• Compound Name: 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene
• PubChem CID: 101047022
• Molecular Formula: C17F28O
• Molecular Weight: 752.13 g/mol
• Exact Mass: 751.95
• IUPAC Name: 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene
• SMILES: Fc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C17F28O/c18-2-1(3(19)5(21)6(22)4(2)20)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)17(44,45)46-14(37,15(38,39)40)16(41,42)43
• InChIKey: RLJLFUMPCGHKEV-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.13
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene?

The IUPAC name of 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene (CID 101047022) is 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene.

What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene?

The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene is Fc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)c(F)c1F.

What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene?

The InChIKey is RLJLFUMPCGHKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17F28O/c18-2-1(3(19)5(21)6(22)4(2)20)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)17(44,45)46-14(37,15(38,39)40)16(41,42)43.

What are the key properties of 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene?

1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene has a molecular weight of 752.13 g/mol, XLogP of 9.69, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene is sourced from PubChem (CID 101047022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).