1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one

C16H17F3N2O2 — CID 46188075

IUPAC1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one
SMILESO=C(CCCCCCc1nc(-c2ccccc2)no1)C(F)(F)F
InChIInChI=1S/C16H17F3N2O2/c17-16(18,19)13(22)10-6-1-2-7-11-14-20-15(21-23-14)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyRXPBVZUTMFSAEV-UHFFFAOYSA-N
MW326.32 g/mol
LogP4.36
Rot. Bonds8

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

1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one (PubChem CID 46188075) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one
PubChem CID46188075
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one
SMILESO=C(CCCCCCc1nc(-c2ccccc2)no1)C(F)(F)F
InChIInChI=1S/C16H17F3N2O2/c17-16(18,19)13(22)10-6-1-2-7-11-14-20-15(21-23-14)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyRXPBVZUTMFSAEV-UHFFFAOYSA-N
XLogP4.36
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.36
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 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one?
The IUPAC name of 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one (CID 46188075) is 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one?
The canonical SMILES for 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one is O=C(CCCCCCc1nc(-c2ccccc2)no1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one?
The InChIKey is RXPBVZUTMFSAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c17-16(18,19)13(22)10-6-1-2-7-11-14-20-15(21-23-14)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2.
What are the key properties of 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one?
1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one has a molecular weight of 326.32 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-8-(3-phenyl-1,2,4-oxadiazol-5-yl)octan-2-one is sourced from PubChem (CID 46188075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).