ethyl 2,2-difluoro-4-methoxybutanoate

C7H12F2O3 — CID 154655517

IUPACethyl 2,2-difluoro-4-methoxybutanoate
SMILESCCOC(=O)C(F)(F)CCOC
InChIInChI=1S/C7H12F2O3/c1-3-12-6(10)7(8,9)4-5-11-2/h3-5H2,1-2H3
InChIKeyDNWYUNQVUXYZPC-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.22
Rot. Bonds5

About ethyl 2,2-difluoro-4-methoxybutanoate

ethyl 2,2-difluoro-4-methoxybutanoate (PubChem CID 154655517) has the molecular formula C7H12F2O3 and a molecular weight of 182.17 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-methoxybutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-methoxybutanoate
PubChem CID154655517
Molecular FormulaC7H12F2O3
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Nameethyl 2,2-difluoro-4-methoxybutanoate
SMILESCCOC(=O)C(F)(F)CCOC
InChIInChI=1S/C7H12F2O3/c1-3-12-6(10)7(8,9)4-5-11-2/h3-5H2,1-2H3
InChIKeyDNWYUNQVUXYZPC-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
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ethyl 2,2-difluoro-12-hydroxydodecanoate
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ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
2-fluoro-2-(2-methoxyethyl)propanedioic acid
CID 122239756
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate
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ethyl 2-(aminomethyl)-2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]butanoate
CID 106487669
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-methoxybutanoate?
The IUPAC name of ethyl 2,2-difluoro-4-methoxybutanoate (CID 154655517) is ethyl 2,2-difluoro-4-methoxybutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-methoxybutanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-methoxybutanoate is CCOC(=O)C(F)(F)CCOC.
What is the InChIKey of ethyl 2,2-difluoro-4-methoxybutanoate?
The InChIKey is DNWYUNQVUXYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3/c1-3-12-6(10)7(8,9)4-5-11-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-4-methoxybutanoate?
ethyl 2,2-difluoro-4-methoxybutanoate has a molecular weight of 182.17 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-methoxybutanoate is sourced from PubChem (CID 154655517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).