3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid

C12H5F15N2O3 — CID 123804876

IUPAC3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12H5F15N2O3/c13-6(14,5-28-3(29-32-5)1-2-4(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-2H2,(H,30,31)
InChIKeyXJYXYYNRMAXABL-UHFFFAOYSA-N
MW510.15 g/mol
LogP4.92
Rot. Bonds9

About 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid

3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid (PubChem CID 123804876) has the molecular formula C12H5F15N2O3 and a molecular weight of 510.15 g/mol. Its IUPAC name is 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid
PubChem CID123804876
Molecular FormulaC12H5F15N2O3
Molecular Weight510.15 g/mol
Exact Mass510.01
IUPAC Name3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12H5F15N2O3/c13-6(14,5-28-3(29-32-5)1-2-4(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-2H2,(H,30,31)
InChIKeyXJYXYYNRMAXABL-UHFFFAOYSA-N
XLogP4.92
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.15
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid (CID 123804876) is 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid is O=C(O)CCc1noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The InChIKey is XJYXYYNRMAXABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F15N2O3/c13-6(14,5-28-3(29-32-5)1-2-4(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-2H2,(H,30,31).
What are the key properties of 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid has a molecular weight of 510.15 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 123804876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).