8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one

C16H16ClF3N2O2 — CID 46187887

IUPAC8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one
SMILESO=C(CCCCCCc1nc(-c2ccccc2Cl)no1)C(F)(F)F
InChIInChI=1S/C16H16ClF3N2O2/c17-12-8-6-5-7-11(12)15-21-14(24-22-15)10-4-2-1-3-9-13(23)16(18,19)20/h5-8H,1-4,9-10H2
InChIKeyKNVWEOVHLXUVPP-UHFFFAOYSA-N
MW360.76 g/mol
LogP5.01
Rot. Bonds8

About 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one

8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one (PubChem CID 46187887) has the molecular formula C16H16ClF3N2O2 and a molecular weight of 360.76 g/mol. Its IUPAC name is 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one.

Molecular Properties

Compound Name8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one
PubChem CID46187887
Molecular FormulaC16H16ClF3N2O2
Molecular Weight360.76 g/mol
Exact Mass360.09
IUPAC Name8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one
SMILESO=C(CCCCCCc1nc(-c2ccccc2Cl)no1)C(F)(F)F
InChIInChI=1S/C16H16ClF3N2O2/c17-12-8-6-5-7-11(12)15-21-14(24-22-15)10-4-2-1-3-9-13(23)16(18,19)20/h5-8H,1-4,9-10H2
InChIKeyKNVWEOVHLXUVPP-UHFFFAOYSA-N
XLogP5.01
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.76
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one?
The IUPAC name of 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one (CID 46187887) is 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one.
What is the SMILES notation for 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one?
The canonical SMILES for 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one is O=C(CCCCCCc1nc(-c2ccccc2Cl)no1)C(F)(F)F.
What is the InChIKey of 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one?
The InChIKey is KNVWEOVHLXUVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2/c17-12-8-6-5-7-11(12)15-21-14(24-22-15)10-4-2-1-3-9-13(23)16(18,19)20/h5-8H,1-4,9-10H2.
What are the key properties of 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one?
8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one has a molecular weight of 360.76 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorooctan-2-one is sourced from PubChem (CID 46187887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).