3,8-difluorocyclooctyne

C8H10F2 — CID 59511106

IUPAC3,8-difluorocyclooctyne
SMILESFC1C#CC(F)CCCC1
InChIInChI=1S/C8H10F2/c9-7-3-1-2-4-8(10)6-5-7/h7-8H,1-4H2
InChIKeyCPIMCVIIYRIPRO-UHFFFAOYSA-N
MW144.16 g/mol
LogP2.24
Rot. Bonds

About 3,8-difluorocyclooctyne

3,8-difluorocyclooctyne (PubChem CID 59511106) has the molecular formula C8H10F2 and a molecular weight of 144.16 g/mol. Its IUPAC name is 3,8-difluorocyclooctyne.

Molecular Properties

Compound Name3,8-difluorocyclooctyne
PubChem CID59511106
Molecular FormulaC8H10F2
Molecular Weight144.16 g/mol
Exact Mass144.08
IUPAC Name3,8-difluorocyclooctyne
SMILESFC1C#CC(F)CCCC1
InChIInChI=1S/C8H10F2/c9-7-3-1-2-4-8(10)6-5-7/h7-8H,1-4H2
InChIKeyCPIMCVIIYRIPRO-UHFFFAOYSA-N
XLogP2.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 52.24
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 3,8-difluorocyclooctyne?
The IUPAC name of 3,8-difluorocyclooctyne (CID 59511106) is 3,8-difluorocyclooctyne.
What is the SMILES notation for 3,8-difluorocyclooctyne?
The canonical SMILES for 3,8-difluorocyclooctyne is FC1C#CC(F)CCCC1.
What is the InChIKey of 3,8-difluorocyclooctyne?
The InChIKey is CPIMCVIIYRIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2/c9-7-3-1-2-4-8(10)6-5-7/h7-8H,1-4H2.
What are the key properties of 3,8-difluorocyclooctyne?
3,8-difluorocyclooctyne has a molecular weight of 144.16 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluorocyclooctyne is sourced from PubChem (CID 59511106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).