1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene

C12F17I — CID 162617566

About 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene

1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene (PubChem CID 162617566) has the molecular formula C12F17I and a molecular weight of 594.00 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene.

Molecular Properties

• Compound Name: 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
• PubChem CID: 162617566
• Molecular Formula: C12F17I
• Molecular Weight: 594.00 g/mol
• Exact Mass: 593.88
• IUPAC Name: 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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)F)c(I)c1F
• InChI: InChI=1S/C12F17I/c13-2-1(6(30)5(16)4(15)3(2)14)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29
• InChIKey: ZPEOIVDXWDUASJ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.00
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?

The IUPAC name of 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene (CID 162617566) is 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene.

What is the SMILES notation for 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?

The canonical SMILES for 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)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)F)c(I)c1F.

What is the InChIKey of 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?

The InChIKey is ZPEOIVDXWDUASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F17I/c13-2-1(6(30)5(16)4(15)3(2)14)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29.

What are the key properties of 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?

1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene has a molecular weight of 594.00 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene is sourced from PubChem (CID 162617566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).