3,3-difluoro-6-iodocyclooctyne

C8H9F2I — CID 129021579

IUPAC3,3-difluoro-6-iodocyclooctyne
SMILESFC1(F)C#CCCC(I)CC1
InChIInChI=1S/C8H9F2I/c9-8(10)5-2-1-3-7(11)4-6-8/h7H,1,3-4,6H2
InChIKeyWBHFNKLWUOHSHU-UHFFFAOYSA-N
MW270.06 g/mol
LogP3.00
Rot. Bonds

About 3,3-difluoro-6-iodocyclooctyne

3,3-difluoro-6-iodocyclooctyne (PubChem CID 129021579) has the molecular formula C8H9F2I and a molecular weight of 270.06 g/mol. Its IUPAC name is 3,3-difluoro-6-iodocyclooctyne.

Molecular Properties

Compound Name3,3-difluoro-6-iodocyclooctyne
PubChem CID129021579
Molecular FormulaC8H9F2I
Molecular Weight270.06 g/mol
Exact Mass269.97
IUPAC Name3,3-difluoro-6-iodocyclooctyne
SMILESFC1(F)C#CCCC(I)CC1
InChIInChI=1S/C8H9F2I/c9-8(10)5-2-1-3-7(11)4-6-8/h7H,1,3-4,6H2
InChIKeyWBHFNKLWUOHSHU-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6-iodocyclooctyne?
The IUPAC name of 3,3-difluoro-6-iodocyclooctyne (CID 129021579) is 3,3-difluoro-6-iodocyclooctyne.
What is the SMILES notation for 3,3-difluoro-6-iodocyclooctyne?
The canonical SMILES for 3,3-difluoro-6-iodocyclooctyne is FC1(F)C#CCCC(I)CC1.
What is the InChIKey of 3,3-difluoro-6-iodocyclooctyne?
The InChIKey is WBHFNKLWUOHSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2I/c9-8(10)5-2-1-3-7(11)4-6-8/h7H,1,3-4,6H2.
What are the key properties of 3,3-difluoro-6-iodocyclooctyne?
3,3-difluoro-6-iodocyclooctyne has a molecular weight of 270.06 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-iodocyclooctyne is sourced from PubChem (CID 129021579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).