8-ethyl-3,3-difluoro-8-methylcyclononyne

C12H18F2 — CID 123450023

IUPAC8-ethyl-3,3-difluoro-8-methylcyclononyne
SMILESCCC1(C)CC#CC(F)(F)CCCC1
InChIInChI=1S/C12H18F2/c1-3-11(2)7-4-5-9-12(13,14)10-6-8-11/h3-5,7-9H2,1-2H3
InChIKeyAYGFYGLREMUVAO-UHFFFAOYSA-N
MW200.27 g/mol
LogP4.01
Rot. Bonds1

About 8-ethyl-3,3-difluoro-8-methylcyclononyne

8-ethyl-3,3-difluoro-8-methylcyclononyne (PubChem CID 123450023) has the molecular formula C12H18F2 and a molecular weight of 200.27 g/mol. Its IUPAC name is 8-ethyl-3,3-difluoro-8-methylcyclononyne.

Molecular Properties

Compound Name8-ethyl-3,3-difluoro-8-methylcyclononyne
PubChem CID123450023
Molecular FormulaC12H18F2
Molecular Weight200.27 g/mol
Exact Mass200.14
IUPAC Name8-ethyl-3,3-difluoro-8-methylcyclononyne
SMILESCCC1(C)CC#CC(F)(F)CCCC1
InChIInChI=1S/C12H18F2/c1-3-11(2)7-4-5-9-12(13,14)10-6-8-11/h3-5,7-9H2,1-2H3
InChIKeyAYGFYGLREMUVAO-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 54.01
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 8-ethyl-3,3-difluoro-8-methylcyclononyne?
The IUPAC name of 8-ethyl-3,3-difluoro-8-methylcyclononyne (CID 123450023) is 8-ethyl-3,3-difluoro-8-methylcyclononyne.
What is the SMILES notation for 8-ethyl-3,3-difluoro-8-methylcyclononyne?
The canonical SMILES for 8-ethyl-3,3-difluoro-8-methylcyclononyne is CCC1(C)CC#CC(F)(F)CCCC1.
What is the InChIKey of 8-ethyl-3,3-difluoro-8-methylcyclononyne?
The InChIKey is AYGFYGLREMUVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2/c1-3-11(2)7-4-5-9-12(13,14)10-6-8-11/h3-5,7-9H2,1-2H3.
What are the key properties of 8-ethyl-3,3-difluoro-8-methylcyclononyne?
8-ethyl-3,3-difluoro-8-methylcyclononyne has a molecular weight of 200.27 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3,3-difluoro-8-methylcyclononyne is sourced from PubChem (CID 123450023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).