1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one

C17H19F3N2O3 — CID 46187890

IUPAC1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one
SMILESCOc1ccc(-c2noc(CCCCCCC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C17H19F3N2O3/c1-24-13-10-8-12(9-11-13)16-21-15(25-22-16)7-5-3-2-4-6-14(23)17(18,19)20/h8-11H,2-7H2,1H3
InChIKeyXUNMUTLLECBBTD-UHFFFAOYSA-N
MW356.34 g/mol
LogP4.37
Rot. Bonds9

About 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one

1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one (PubChem CID 46187890) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one
PubChem CID46187890
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one
SMILESCOc1ccc(-c2noc(CCCCCCC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C17H19F3N2O3/c1-24-13-10-8-12(9-11-13)16-21-15(25-22-16)7-5-3-2-4-6-14(23)17(18,19)20/h8-11H,2-7H2,1H3
InChIKeyXUNMUTLLECBBTD-UHFFFAOYSA-N
XLogP4.37
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one?
The IUPAC name of 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one (CID 46187890) is 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one?
The canonical SMILES for 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one is COc1ccc(-c2noc(CCCCCCC(=O)C(F)(F)F)n2)cc1.
What is the InChIKey of 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one?
The InChIKey is XUNMUTLLECBBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-24-13-10-8-12(9-11-13)16-21-15(25-22-16)7-5-3-2-4-6-14(23)17(18,19)20/h8-11H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one?
1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one has a molecular weight of 356.34 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-8-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]octan-2-one is sourced from PubChem (CID 46187890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).