ethyl 2,2-difluorononanoate

C11H20F2O2 — CID 10082274

IUPACethyl 2,2-difluorononanoate
SMILESCCCCCCCC(F)(F)C(=O)OCC
InChIInChI=1S/C11H20F2O2/c1-3-5-6-7-8-9-11(12,13)10(14)15-4-2/h3-9H2,1-2H3
InChIKeyJOWASANPDPXFTJ-UHFFFAOYSA-N
MW222.27 g/mol
LogP3.55
Rot. Bonds8

About ethyl 2,2-difluorononanoate

ethyl 2,2-difluorononanoate (PubChem CID 10082274) has the molecular formula C11H20F2O2 and a molecular weight of 222.27 g/mol. Its IUPAC name is ethyl 2,2-difluorononanoate.

Molecular Properties

Compound Nameethyl 2,2-difluorononanoate
PubChem CID10082274
Molecular FormulaC11H20F2O2
Molecular Weight222.27 g/mol
Exact Mass222.14
IUPAC Nameethyl 2,2-difluorononanoate
SMILESCCCCCCCC(F)(F)C(=O)OCC
InChIInChI=1S/C11H20F2O2/c1-3-5-6-7-8-9-11(12,13)10(14)15-4-2/h3-9H2,1-2H3
InChIKeyJOWASANPDPXFTJ-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluorononanoate?
The IUPAC name of ethyl 2,2-difluorononanoate (CID 10082274) is ethyl 2,2-difluorononanoate.
What is the SMILES notation for ethyl 2,2-difluorononanoate?
The canonical SMILES for ethyl 2,2-difluorononanoate is CCCCCCCC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluorononanoate?
The InChIKey is JOWASANPDPXFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2/c1-3-5-6-7-8-9-11(12,13)10(14)15-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 2,2-difluorononanoate?
ethyl 2,2-difluorononanoate has a molecular weight of 222.27 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluorononanoate is sourced from PubChem (CID 10082274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).