2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone

C16H9F3N2O2S — CID 89226165

IUPAC2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone
SMILESO=C(c1ccc(/C=C/c2nc(-c3cccs3)no2)cc1)C(F)(F)F
InChIInChI=1S/C16H9F3N2O2S/c17-16(18,19)14(22)11-6-3-10(4-7-11)5-8-13-20-15(21-23-13)12-2-1-9-24-12/h1-9H/b8-5+
InChIKeyWTZGKQUCXTYMKD-VMPITWQZSA-N
MW350.32 g/mol
LogP4.71
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone

2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone (PubChem CID 89226165) has the molecular formula C16H9F3N2O2S and a molecular weight of 350.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone
PubChem CID89226165
Molecular FormulaC16H9F3N2O2S
Molecular Weight350.32 g/mol
Exact Mass350.03
IUPAC Name2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone
SMILESO=C(c1ccc(/C=C/c2nc(-c3cccs3)no2)cc1)C(F)(F)F
InChIInChI=1S/C16H9F3N2O2S/c17-16(18,19)14(22)11-6-3-10(4-7-11)5-8-13-20-15(21-23-13)12-2-1-9-24-12/h1-9H/b8-5+
InChIKeyWTZGKQUCXTYMKD-VMPITWQZSA-N
XLogP4.71
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone (CID 89226165) is 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone is O=C(c1ccc(/C=C/c2nc(-c3cccs3)no2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone?
The InChIKey is WTZGKQUCXTYMKD-VMPITWQZSA-N. The full InChI is InChI=1S/C16H9F3N2O2S/c17-16(18,19)14(22)11-6-3-10(4-7-11)5-8-13-20-15(21-23-13)12-2-1-9-24-12/h1-9H/b8-5+.
What are the key properties of 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone?
2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone has a molecular weight of 350.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone is sourced from PubChem (CID 89226165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).