3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid

C8H6F6N2O3 — CID 103310510

IUPAC3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nnc(C(C(F)(F)F)C(F)(F)F)o1
InChIInChI=1S/C8H6F6N2O3/c9-7(10,11)5(8(12,13)14)6-16-15-3(19-6)1-2-4(17)18/h5H,1-2H2,(H,17,18)
InChIKeySYBYEXLTLYJJMC-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.30
Rot. Bonds4

About 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid

3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 103310510) has the molecular formula C8H6F6N2O3 and a molecular weight of 292.14 g/mol. Its IUPAC name is 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID103310510
Molecular FormulaC8H6F6N2O3
Molecular Weight292.14 g/mol
Exact Mass292.03
IUPAC Name3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nnc(C(C(F)(F)F)C(F)(F)F)o1
InChIInChI=1S/C8H6F6N2O3/c9-7(10,11)5(8(12,13)14)6-16-15-3(19-6)1-2-4(17)18/h5H,1-2H2,(H,17,18)
InChIKeySYBYEXLTLYJJMC-UHFFFAOYSA-N
XLogP2.30
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid (CID 103310510) is 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid is O=C(O)CCc1nnc(C(C(F)(F)F)C(F)(F)F)o1.
What is the InChIKey of 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is SYBYEXLTLYJJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O3/c9-7(10,11)5(8(12,13)14)6-16-15-3(19-6)1-2-4(17)18/h5H,1-2H2,(H,17,18).
What are the key properties of 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid?
3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 292.14 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 103310510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).