ethyl 2,2-difluorooctanoate

C10H18F2O2 — CID 10262458

IUPACethyl 2,2-difluorooctanoate
SMILESCCCCCCC(F)(F)C(=O)OCC
InChIInChI=1S/C10H18F2O2/c1-3-5-6-7-8-10(11,12)9(13)14-4-2/h3-8H2,1-2H3
InChIKeyWHNDVBKXJCHZAY-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.16
Rot. Bonds7

About ethyl 2,2-difluorooctanoate

ethyl 2,2-difluorooctanoate (PubChem CID 10262458) has the molecular formula C10H18F2O2 and a molecular weight of 208.25 g/mol. Its IUPAC name is ethyl 2,2-difluorooctanoate.

Molecular Properties

Compound Nameethyl 2,2-difluorooctanoate
PubChem CID10262458
Molecular FormulaC10H18F2O2
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Nameethyl 2,2-difluorooctanoate
SMILESCCCCCCC(F)(F)C(=O)OCC
InChIInChI=1S/C10H18F2O2/c1-3-5-6-7-8-10(11,12)9(13)14-4-2/h3-8H2,1-2H3
InChIKeyWHNDVBKXJCHZAY-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2,2-difluorooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluorooctanoate?
The IUPAC name of ethyl 2,2-difluorooctanoate (CID 10262458) is ethyl 2,2-difluorooctanoate.
What is the SMILES notation for ethyl 2,2-difluorooctanoate?
The canonical SMILES for ethyl 2,2-difluorooctanoate is CCCCCCC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluorooctanoate?
The InChIKey is WHNDVBKXJCHZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O2/c1-3-5-6-7-8-10(11,12)9(13)14-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2,2-difluorooctanoate?
ethyl 2,2-difluorooctanoate has a molecular weight of 208.25 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluorooctanoate is sourced from PubChem (CID 10262458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).