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

C9H11F2NO3 — CID 84786488

IUPAC3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid
SMILESCC(Cc1ncc(C(C)(F)F)o1)C(=O)O
InChIInChI=1S/C9H11F2NO3/c1-5(8(13)14)3-7-12-4-6(15-7)9(2,10)11/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyXFODJXFFQQLMKV-UHFFFAOYSA-N
MW219.19 g/mol
LogP2.05
Rot. Bonds4

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

3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid (PubChem CID 84786488) has the molecular formula C9H11F2NO3 and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid
PubChem CID84786488
Molecular FormulaC9H11F2NO3
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid
SMILESCC(Cc1ncc(C(C)(F)F)o1)C(=O)O
InChIInChI=1S/C9H11F2NO3/c1-5(8(13)14)3-7-12-4-6(15-7)9(2,10)11/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyXFODJXFFQQLMKV-UHFFFAOYSA-N
XLogP2.05
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 52.05
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]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid (CID 84786488) is 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid is CC(Cc1ncc(C(C)(F)F)o1)C(=O)O.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid?
The InChIKey is XFODJXFFQQLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO3/c1-5(8(13)14)3-7-12-4-6(15-7)9(2,10)11/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid?
3-[5-(1,1-difluoroethyl)-1,3-oxazol-2-yl]-2-methylpropanoic acid has a molecular weight of 219.19 g/mol, XLogP of 2.05, 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]-2-methylpropanoic acid is sourced from PubChem (CID 84786488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).