ethyl 4-cyano-2,2-difluorobutanoate

C7H9F2NO2 — CID 10559198

IUPACethyl 4-cyano-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCC#N
InChIInChI=1S/C7H9F2NO2/c1-2-12-6(11)7(8,9)4-3-5-10/h2-4H2,1H3
InChIKeyCKXPGHFIUHPUEK-UHFFFAOYSA-N
MW177.15 g/mol
LogP1.49
Rot. Bonds4

About ethyl 4-cyano-2,2-difluorobutanoate

ethyl 4-cyano-2,2-difluorobutanoate (PubChem CID 10559198) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is ethyl 4-cyano-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2,2-difluorobutanoate
PubChem CID10559198
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Nameethyl 4-cyano-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCC#N
InChIInChI=1S/C7H9F2NO2/c1-2-12-6(11)7(8,9)4-3-5-10/h2-4H2,1H3
InChIKeyCKXPGHFIUHPUEK-UHFFFAOYSA-N
XLogP1.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2,2-difluorobutanoate?
The IUPAC name of ethyl 4-cyano-2,2-difluorobutanoate (CID 10559198) is ethyl 4-cyano-2,2-difluorobutanoate.
What is the SMILES notation for ethyl 4-cyano-2,2-difluorobutanoate?
The canonical SMILES for ethyl 4-cyano-2,2-difluorobutanoate is CCOC(=O)C(F)(F)CCC#N.
What is the InChIKey of ethyl 4-cyano-2,2-difluorobutanoate?
The InChIKey is CKXPGHFIUHPUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO2/c1-2-12-6(11)7(8,9)4-3-5-10/h2-4H2,1H3.
What are the key properties of ethyl 4-cyano-2,2-difluorobutanoate?
ethyl 4-cyano-2,2-difluorobutanoate has a molecular weight of 177.15 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2,2-difluorobutanoate is sourced from PubChem (CID 10559198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).