2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid

C8H9F2NO2S — CID 84787783

IUPAC2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(C(C)(F)F)s1
InChIInChI=1S/C8H9F2NO2S/c1-4(6(12)13)5-3-11-7(14-5)8(2,9)10/h3-4H,1-2H3,(H,12,13)
InChIKeyHVOFXGLZVPKQBX-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.44
Rot. Bonds3

About 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid

2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 84787783) has the molecular formula C8H9F2NO2S and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID84787783
Molecular FormulaC8H9F2NO2S
Molecular Weight221.23 g/mol
Exact Mass221.03
IUPAC Name2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(C(C)(F)F)s1
InChIInChI=1S/C8H9F2NO2S/c1-4(6(12)13)5-3-11-7(14-5)8(2,9)10/h3-4H,1-2H3,(H,12,13)
InChIKeyHVOFXGLZVPKQBX-UHFFFAOYSA-N
XLogP2.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid (CID 84787783) is 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid is CC(C(=O)O)c1cnc(C(C)(F)F)s1.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is HVOFXGLZVPKQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2S/c1-4(6(12)13)5-3-11-7(14-5)8(2,9)10/h3-4H,1-2H3,(H,12,13).
What are the key properties of 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid?
2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 221.23 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 84787783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).