ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate

C10H13F2NO2S — CID 169116062

IUPACethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate
SMILESCCOC(=O)C(CC(F)F)c1csc(C)n1
InChIInChI=1S/C10H13F2NO2S/c1-3-15-10(14)7(4-9(11)12)8-5-16-6(2)13-8/h5,7,9H,3-4H2,1-2H3
InChIKeyIYVMIHAYQDTSNT-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.75
Rot. Bonds5

About ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate

ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate (PubChem CID 169116062) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate
PubChem CID169116062
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Nameethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate
SMILESCCOC(=O)C(CC(F)F)c1csc(C)n1
InChIInChI=1S/C10H13F2NO2S/c1-3-15-10(14)7(4-9(11)12)8-5-16-6(2)13-8/h5,7,9H,3-4H2,1-2H3
InChIKeyIYVMIHAYQDTSNT-UHFFFAOYSA-N
XLogP2.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate?
The IUPAC name of ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate (CID 169116062) is ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate?
The canonical SMILES for ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate is CCOC(=O)C(CC(F)F)c1csc(C)n1.
What is the InChIKey of ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate?
The InChIKey is IYVMIHAYQDTSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S/c1-3-15-10(14)7(4-9(11)12)8-5-16-6(2)13-8/h5,7,9H,3-4H2,1-2H3.
What are the key properties of ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate?
ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate has a molecular weight of 249.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2-(2-methyl-1,3-thiazol-4-yl)butanoate is sourced from PubChem (CID 169116062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).