6-ethoxy-3,3-difluorocyclooctyne

C10H14F2O — CID 135208018

IUPAC6-ethoxy-3,3-difluorocyclooctyne
SMILESCCOC1CCC#CC(F)(F)CC1
InChIInChI=1S/C10H14F2O/c1-2-13-9-5-3-4-7-10(11,12)8-6-9/h9H,2-3,5-6,8H2,1H3
InChIKeyVQQLLARXQPNYRJ-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.60
Rot. Bonds2

About 6-ethoxy-3,3-difluorocyclooctyne

6-ethoxy-3,3-difluorocyclooctyne (PubChem CID 135208018) has the molecular formula C10H14F2O and a molecular weight of 188.22 g/mol. Its IUPAC name is 6-ethoxy-3,3-difluorocyclooctyne.

Molecular Properties

Compound Name6-ethoxy-3,3-difluorocyclooctyne
PubChem CID135208018
Molecular FormulaC10H14F2O
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name6-ethoxy-3,3-difluorocyclooctyne
SMILESCCOC1CCC#CC(F)(F)CC1
InChIInChI=1S/C10H14F2O/c1-2-13-9-5-3-4-7-10(11,12)8-6-9/h9H,2-3,5-6,8H2,1H3
InChIKeyVQQLLARXQPNYRJ-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-ethoxy-3,3-difluorocyclooctyne?
The IUPAC name of 6-ethoxy-3,3-difluorocyclooctyne (CID 135208018) is 6-ethoxy-3,3-difluorocyclooctyne.
What is the SMILES notation for 6-ethoxy-3,3-difluorocyclooctyne?
The canonical SMILES for 6-ethoxy-3,3-difluorocyclooctyne is CCOC1CCC#CC(F)(F)CC1.
What is the InChIKey of 6-ethoxy-3,3-difluorocyclooctyne?
The InChIKey is VQQLLARXQPNYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O/c1-2-13-9-5-3-4-7-10(11,12)8-6-9/h9H,2-3,5-6,8H2,1H3.
What are the key properties of 6-ethoxy-3,3-difluorocyclooctyne?
6-ethoxy-3,3-difluorocyclooctyne has a molecular weight of 188.22 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3,3-difluorocyclooctyne is sourced from PubChem (CID 135208018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).