2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid

C5H3F3N2O3 — CID 75465053

IUPAC2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C(F)(F)F)no1
InChIInChI=1S/C5H3F3N2O3/c6-5(7,8)4-9-2(13-10-4)1-3(11)12/h1H2,(H,11,12)
InChIKeyXSYPUJPUSSJOGN-UHFFFAOYSA-N
MW196.08 g/mol
LogP0.72
Rot. Bonds2

About 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 75465053) has the molecular formula C5H3F3N2O3 and a molecular weight of 196.08 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID75465053
Molecular FormulaC5H3F3N2O3
Molecular Weight196.08 g/mol
Exact Mass196.01
IUPAC Name2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C(F)(F)F)no1
InChIInChI=1S/C5H3F3N2O3/c6-5(7,8)4-9-2(13-10-4)1-3(11)12/h1H2,(H,11,12)
InChIKeyXSYPUJPUSSJOGN-UHFFFAOYSA-N
XLogP0.72
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 75465053) is 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(C(F)(F)F)no1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is XSYPUJPUSSJOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3/c6-5(7,8)4-9-2(13-10-4)1-3(11)12/h1H2,(H,11,12).
What are the key properties of 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 196.08 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 75465053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).