2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole

C16H7F8N3O2 — CID 18921401

IUPAC2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(Oc2cccc(-c3nnc(C(F)(F)C(F)(F)F)o3)n2)c1
InChIInChI=1S/C16H7F8N3O2/c17-14(18,16(22,23)24)13-27-26-12(29-13)10-5-2-6-11(25-10)28-9-4-1-3-8(7-9)15(19,20)21/h1-7H
InChIKeyQZRQQFHALNOFPK-UHFFFAOYSA-N
MW425.24 g/mol
LogP5.60
Rot. Bonds4

About 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole

2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole (PubChem CID 18921401) has the molecular formula C16H7F8N3O2 and a molecular weight of 425.24 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole
PubChem CID18921401
Molecular FormulaC16H7F8N3O2
Molecular Weight425.24 g/mol
Exact Mass425.04
IUPAC Name2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(Oc2cccc(-c3nnc(C(F)(F)C(F)(F)F)o3)n2)c1
InChIInChI=1S/C16H7F8N3O2/c17-14(18,16(22,23)24)13-27-26-12(29-13)10-5-2-6-11(25-10)28-9-4-1-3-8(7-9)15(19,20)21/h1-7H
InChIKeyQZRQQFHALNOFPK-UHFFFAOYSA-N
XLogP5.60
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.24
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole (CID 18921401) is 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole is FC(F)(F)c1cccc(Oc2cccc(-c3nnc(C(F)(F)C(F)(F)F)o3)n2)c1.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is QZRQQFHALNOFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F8N3O2/c17-14(18,16(22,23)24)13-27-26-12(29-13)10-5-2-6-11(25-10)28-9-4-1-3-8(7-9)15(19,20)21/h1-7H.
What are the key properties of 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole?
2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 425.24 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 18921401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).