fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate

C6H2F3NO3S — CID 174918907

IUPACfluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate
SMILESO=C(OF)C(F)(F)C(=O)c1nccs1
InChIInChI=1S/C6H2F3NO3S/c7-6(8,5(12)13-9)3(11)4-10-1-2-14-4/h1-2H
InChIKeyHHJBAVDUZJZYBN-UHFFFAOYSA-N
MW225.15 g/mol
LogP1.39
Rot. Bonds3

About fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate

fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate (PubChem CID 174918907) has the molecular formula C6H2F3NO3S and a molecular weight of 225.15 g/mol. Its IUPAC name is fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Namefluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate
PubChem CID174918907
Molecular FormulaC6H2F3NO3S
Molecular Weight225.15 g/mol
Exact Mass224.97
IUPAC Namefluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate
SMILESO=C(OF)C(F)(F)C(=O)c1nccs1
InChIInChI=1S/C6H2F3NO3S/c7-6(8,5(12)13-9)3(11)4-10-1-2-14-4/h1-2H
InChIKeyHHJBAVDUZJZYBN-UHFFFAOYSA-N
XLogP1.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate (CID 174918907) is fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate is O=C(OF)C(F)(F)C(=O)c1nccs1.
What is the InChIKey of fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is HHJBAVDUZJZYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3NO3S/c7-6(8,5(12)13-9)3(11)4-10-1-2-14-4/h1-2H.
What are the key properties of fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate?
fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 225.15 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2,2-difluoro-3-oxo-3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 174918907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).