3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole

C8H3F5N4O — CID 87058644

IUPAC3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)C(F)(F)c1ccnc(-c2ncon2)n1
InChIInChI=1S/C8H3F5N4O/c9-7(10,8(11,12)13)4-1-2-14-5(16-4)6-15-3-18-17-6/h1-3H
InChIKeyQCRCLRJMNLOJAF-UHFFFAOYSA-N
MW266.13 g/mol
LogP2.18
Rot. Bonds2

About 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole

3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole (PubChem CID 87058644) has the molecular formula C8H3F5N4O and a molecular weight of 266.13 g/mol. Its IUPAC name is 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole
PubChem CID87058644
Molecular FormulaC8H3F5N4O
Molecular Weight266.13 g/mol
Exact Mass266.02
IUPAC Name3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)C(F)(F)c1ccnc(-c2ncon2)n1
InChIInChI=1S/C8H3F5N4O/c9-7(10,8(11,12)13)4-1-2-14-5(16-4)6-15-3-18-17-6/h1-3H
InChIKeyQCRCLRJMNLOJAF-UHFFFAOYSA-N
XLogP2.18
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 52.18
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 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole (CID 87058644) is 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole is FC(F)(F)C(F)(F)c1ccnc(-c2ncon2)n1.
What is the InChIKey of 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is QCRCLRJMNLOJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5N4O/c9-7(10,8(11,12)13)4-1-2-14-5(16-4)6-15-3-18-17-6/h1-3H.
What are the key properties of 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole?
3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 266.13 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 87058644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).