1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene

C17F27NO3 — CID 101047023

About 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene

1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene (PubChem CID 101047023) has the molecular formula C17F27NO3 and a molecular weight of 779.14 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene.

Molecular Properties

• Compound Name: 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene
• PubChem CID: 101047023
• Molecular Formula: C17F27NO3
• Molecular Weight: 779.14 g/mol
• Exact Mass: 778.94
• IUPAC Name: 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene
• SMILES: O=[N+]([O-])c1c(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/C17F27NO3/c18-2-1(3(19)5(21)6(4(2)20)45(46)47)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)17(43,44)48-14(36,15(37,38)39)16(40,41)42
• InChIKey: ORKQDPKFYCKHEK-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 52.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.14
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene?

The IUPAC name of 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene (CID 101047023) is 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene.

What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene?

The canonical SMILES for 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene is O=[N+]([O-])c1c(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 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene?

The InChIKey is ORKQDPKFYCKHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17F27NO3/c18-2-1(3(19)5(21)6(4(2)20)45(46)47)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)17(43,44)48-14(36,15(37,38)39)16(40,41)42.

What are the key properties of 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene?

1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene has a molecular weight of 779.14 g/mol, XLogP of 9.45, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5-tetrafluoro-3-[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]-6-nitrobenzene is sourced from PubChem (CID 101047023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).