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

C8H9F2NO3 — CID 84778167

IUPAC3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid
SMILESCC(F)(F)c1cnc(CCC(=O)O)o1
InChIInChI=1S/C8H9F2NO3/c1-8(9,10)5-4-11-6(14-5)2-3-7(12)13/h4H,2-3H2,1H3,(H,12,13)
InChIKeyPDXHPCHDMNRNLC-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.80
Rot. Bonds4

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

3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid (PubChem CID 84778167) has the molecular formula C8H9F2NO3 and a molecular weight of 205.16 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid
PubChem CID84778167
Molecular FormulaC8H9F2NO3
Molecular Weight205.16 g/mol
Exact Mass205.06
IUPAC Name3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid
SMILESCC(F)(F)c1cnc(CCC(=O)O)o1
InChIInChI=1S/C8H9F2NO3/c1-8(9,10)5-4-11-6(14-5)2-3-7(12)13/h4H,2-3H2,1H3,(H,12,13)
InChIKeyPDXHPCHDMNRNLC-UHFFFAOYSA-N
XLogP1.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid (CID 84778167) is 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid is CC(F)(F)c1cnc(CCC(=O)O)o1.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is PDXHPCHDMNRNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO3/c1-8(9,10)5-4-11-6(14-5)2-3-7(12)13/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid?
3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 205.16 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 84778167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).