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

C13H11F3N2O4 — CID 22343441

IUPAC3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc(OCC(F)(F)F)cc2)no1
InChIInChI=1S/C13H11F3N2O4/c14-13(15,16)7-21-9-3-1-8(2-4-9)12-17-10(22-18-12)5-6-11(19)20/h1-4H,5-7H2,(H,19,20)
InChIKeyGZVUNWMIIVGOEQ-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.69
Rot. Bonds6

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

3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 22343441) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID22343441
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Name3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc(OCC(F)(F)F)cc2)no1
InChIInChI=1S/C13H11F3N2O4/c14-13(15,16)7-21-9-3-1-8(2-4-9)12-17-10(22-18-12)5-6-11(19)20/h1-4H,5-7H2,(H,19,20)
InChIKeyGZVUNWMIIVGOEQ-UHFFFAOYSA-N
XLogP2.69
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 22343441) is 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2ccc(OCC(F)(F)F)cc2)no1.
What is the InChIKey of 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is GZVUNWMIIVGOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c14-13(15,16)7-21-9-3-1-8(2-4-9)12-17-10(22-18-12)5-6-11(19)20/h1-4H,5-7H2,(H,19,20).
What are the key properties of 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 316.24 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 22343441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).