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

C15H5F15N2O2 — CID 139234287

IUPAC4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESOc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C15H5F15N2O2/c16-9(17,8-31-7(32-34-8)5-1-3-6(33)4-2-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,33H
InChIKeyZQPCSNVDBVWRCV-UHFFFAOYSA-N
MW530.19 g/mol
LogP6.27
Rot. Bonds7

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

4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 139234287) has the molecular formula C15H5F15N2O2 and a molecular weight of 530.19 g/mol. Its IUPAC name is 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol
PubChem CID139234287
Molecular FormulaC15H5F15N2O2
Molecular Weight530.19 g/mol
Exact Mass530.01
IUPAC Name4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESOc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C15H5F15N2O2/c16-9(17,8-31-7(32-34-8)5-1-3-6(33)4-2-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,33H
InChIKeyZQPCSNVDBVWRCV-UHFFFAOYSA-N
XLogP6.27
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.19
LogP ≤ 56.27
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol (CID 139234287) is 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol is Oc1ccc(-c2noc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is ZQPCSNVDBVWRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F15N2O2/c16-9(17,8-31-7(32-34-8)5-1-3-6(33)4-2-5)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,33H.
What are the key properties of 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol?
4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 530.19 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 139234287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).