4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol

C11H5F7N2O2 — CID 139234288

IUPAC4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESOc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C11H5F7N2O2/c12-9(13,10(14,15)11(16,17)18)8-19-7(20-22-8)5-1-3-6(21)4-2-5/h1-4,21H
InChIKeyVBIPCRZPNSQYNW-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.73
Rot. Bonds3

About 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol

4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 139234288) has the molecular formula C11H5F7N2O2 and a molecular weight of 330.16 g/mol. Its IUPAC name is 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol
PubChem CID139234288
Molecular FormulaC11H5F7N2O2
Molecular Weight330.16 g/mol
Exact Mass330.02
IUPAC Name4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESOc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C11H5F7N2O2/c12-9(13,10(14,15)11(16,17)18)8-19-7(20-22-8)5-1-3-6(21)4-2-5/h1-4,21H
InChIKeyVBIPCRZPNSQYNW-UHFFFAOYSA-N
XLogP3.73
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.73
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 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol (CID 139234288) is 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol is Oc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is VBIPCRZPNSQYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F7N2O2/c12-9(13,10(14,15)11(16,17)18)8-19-7(20-22-8)5-1-3-6(21)4-2-5/h1-4,21H.
What are the key properties of 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol?
4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 330.16 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 139234288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).