ethyl 2,2-difluoro-2-heptoxyacetate

C11H20F2O3 — CID 66452205

IUPACethyl 2,2-difluoro-2-heptoxyacetate
SMILESCCCCCCCOC(F)(F)C(=O)OCC
InChIInChI=1S/C11H20F2O3/c1-3-5-6-7-8-9-16-11(12,13)10(14)15-4-2/h3-9H2,1-2H3
InChIKeyYPBRYOKTFCSYAG-UHFFFAOYSA-N
MW238.27 g/mol
LogP3.13
Rot. Bonds9

About ethyl 2,2-difluoro-2-heptoxyacetate

ethyl 2,2-difluoro-2-heptoxyacetate (PubChem CID 66452205) has the molecular formula C11H20F2O3 and a molecular weight of 238.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-heptoxyacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-heptoxyacetate
PubChem CID66452205
Molecular FormulaC11H20F2O3
Molecular Weight238.27 g/mol
Exact Mass238.14
IUPAC Nameethyl 2,2-difluoro-2-heptoxyacetate
SMILESCCCCCCCOC(F)(F)C(=O)OCC
InChIInChI=1S/C11H20F2O3/c1-3-5-6-7-8-9-16-11(12,13)10(14)15-4-2/h3-9H2,1-2H3
InChIKeyYPBRYOKTFCSYAG-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-butoxyethoxy)-2,2-difluoroacetate
CID 66452206
ethyl 2,2-difluoro-2-(2-methoxyethoxy)acetate
CID 66455007
2,2-difluoro-2-nonoxyacetate
CID 164747328
2,2-difluoro-2-octoxyacetohydrazide
CID 63574491
ethyl 2,2-difluoro-2-[2-(4-hydroxybutoxy)ethoxy]acetate
CID 138693454
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
dihexyl 2,2-difluoropropanedioate
CID 154336764
octyl 2,2,2-trifluoroacetate
CID 520219
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
ethyl 2-(ethoxymethoxy)-2,2-difluoroacetate
CID 88881294

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-heptoxyacetate?
The IUPAC name of ethyl 2,2-difluoro-2-heptoxyacetate (CID 66452205) is ethyl 2,2-difluoro-2-heptoxyacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-heptoxyacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-heptoxyacetate is CCCCCCCOC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-2-heptoxyacetate?
The InChIKey is YPBRYOKTFCSYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O3/c1-3-5-6-7-8-9-16-11(12,13)10(14)15-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-heptoxyacetate?
ethyl 2,2-difluoro-2-heptoxyacetate has a molecular weight of 238.27 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-heptoxyacetate is sourced from PubChem (CID 66452205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).