ethyl 2,2-difluoro-3,3-dimethoxybutanoate

C8H14F2O4 — CID 91502716

IUPACethyl 2,2-difluoro-3,3-dimethoxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(OC)OC
InChIInChI=1S/C8H14F2O4/c1-5-14-6(11)8(9,10)7(2,12-3)13-4/h5H2,1-4H3
InChIKeyZFROFXWOCBAHRK-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.19
Rot. Bonds5

About ethyl 2,2-difluoro-3,3-dimethoxybutanoate

ethyl 2,2-difluoro-3,3-dimethoxybutanoate (PubChem CID 91502716) has the molecular formula C8H14F2O4 and a molecular weight of 212.19 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3,3-dimethoxybutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3,3-dimethoxybutanoate
PubChem CID91502716
Molecular FormulaC8H14F2O4
Molecular Weight212.19 g/mol
Exact Mass212.09
IUPAC Nameethyl 2,2-difluoro-3,3-dimethoxybutanoate
SMILESCCOC(=O)C(F)(F)C(C)(OC)OC
InChIInChI=1S/C8H14F2O4/c1-5-14-6(11)8(9,10)7(2,12-3)13-4/h5H2,1-4H3
InChIKeyZFROFXWOCBAHRK-UHFFFAOYSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3,3-dimethoxybutanoate?
The IUPAC name of ethyl 2,2-difluoro-3,3-dimethoxybutanoate (CID 91502716) is ethyl 2,2-difluoro-3,3-dimethoxybutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3,3-dimethoxybutanoate?
The canonical SMILES for ethyl 2,2-difluoro-3,3-dimethoxybutanoate is CCOC(=O)C(F)(F)C(C)(OC)OC.
What is the InChIKey of ethyl 2,2-difluoro-3,3-dimethoxybutanoate?
The InChIKey is ZFROFXWOCBAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O4/c1-5-14-6(11)8(9,10)7(2,12-3)13-4/h5H2,1-4H3.
What are the key properties of ethyl 2,2-difluoro-3,3-dimethoxybutanoate?
ethyl 2,2-difluoro-3,3-dimethoxybutanoate has a molecular weight of 212.19 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3,3-dimethoxybutanoate is sourced from PubChem (CID 91502716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).