3,3-difluorocyclooctyne

C8H10F2 — CID 59511108

IUPAC3,3-difluorocyclooctyne
SMILESFC1(F)C#CCCCCC1
InChIInChI=1S/C8H10F2/c9-8(10)6-4-2-1-3-5-7-8/h1-4,6H2
InChIKeyIELMMGIVWJNLEX-UHFFFAOYSA-N
MW144.16 g/mol
LogP2.59
Rot. Bonds

About 3,3-difluorocyclooctyne

3,3-difluorocyclooctyne (PubChem CID 59511108) has the molecular formula C8H10F2 and a molecular weight of 144.16 g/mol. Its IUPAC name is 3,3-difluorocyclooctyne.

Molecular Properties

Compound Name3,3-difluorocyclooctyne
PubChem CID59511108
Molecular FormulaC8H10F2
Molecular Weight144.16 g/mol
Exact Mass144.08
IUPAC Name3,3-difluorocyclooctyne
SMILESFC1(F)C#CCCCCC1
InChIInChI=1S/C8H10F2/c9-8(10)6-4-2-1-3-5-7-8/h1-4,6H2
InChIKeyIELMMGIVWJNLEX-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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 3,3-difluorocyclooctyne?
The IUPAC name of 3,3-difluorocyclooctyne (CID 59511108) is 3,3-difluorocyclooctyne.
What is the SMILES notation for 3,3-difluorocyclooctyne?
The canonical SMILES for 3,3-difluorocyclooctyne is FC1(F)C#CCCCCC1.
What is the InChIKey of 3,3-difluorocyclooctyne?
The InChIKey is IELMMGIVWJNLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2/c9-8(10)6-4-2-1-3-5-7-8/h1-4,6H2.
What are the key properties of 3,3-difluorocyclooctyne?
3,3-difluorocyclooctyne has a molecular weight of 144.16 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorocyclooctyne is sourced from PubChem (CID 59511108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).