3-fluorocyclooctyne

C8H11F — CID 87428991

IUPAC3-fluorocyclooctyne
SMILESFC1C#CCCCCC1
InChIInChI=1S/C8H11F/c9-8-6-4-2-1-3-5-7-8/h8H,1-4,6H2
InChIKeyQUAHTHOQWXLYFQ-UHFFFAOYSA-N
MW126.17 g/mol
LogP2.29
Rot. Bonds

About 3-fluorocyclooctyne

3-fluorocyclooctyne (PubChem CID 87428991) has the molecular formula C8H11F and a molecular weight of 126.17 g/mol. Its IUPAC name is 3-fluorocyclooctyne.

Molecular Properties

Compound Name3-fluorocyclooctyne
PubChem CID87428991
Molecular FormulaC8H11F
Molecular Weight126.17 g/mol
Exact Mass126.08
IUPAC Name3-fluorocyclooctyne
SMILESFC1C#CCCCCC1
InChIInChI=1S/C8H11F/c9-8-6-4-2-1-3-5-7-8/h8H,1-4,6H2
InChIKeyQUAHTHOQWXLYFQ-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluorocyclooctyne?
The IUPAC name of 3-fluorocyclooctyne (CID 87428991) is 3-fluorocyclooctyne.
What is the SMILES notation for 3-fluorocyclooctyne?
The canonical SMILES for 3-fluorocyclooctyne is FC1C#CCCCCC1.
What is the InChIKey of 3-fluorocyclooctyne?
The InChIKey is QUAHTHOQWXLYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F/c9-8-6-4-2-1-3-5-7-8/h8H,1-4,6H2.
What are the key properties of 3-fluorocyclooctyne?
3-fluorocyclooctyne has a molecular weight of 126.17 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorocyclooctyne is sourced from PubChem (CID 87428991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).