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

C15H9F3N2O2S — CID 44562608

IUPAC2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESCc1cccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)c1
InChIInChI=1S/C15H9F3N2O2S/c1-8-3-2-4-9(7-8)13-19-14(22-20-13)11-6-5-10(23-11)12(21)15(16,17)18/h2-7H,1H3
InChIKeyXGEHSSFSEZXGQR-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.52
Rot. Bonds3

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

2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 44562608) has the molecular formula C15H9F3N2O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID44562608
Molecular FormulaC15H9F3N2O2S
Molecular Weight338.31 g/mol
Exact Mass338.03
IUPAC Name2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESCc1cccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)c1
InChIInChI=1S/C15H9F3N2O2S/c1-8-3-2-4-9(7-8)13-19-14(22-20-13)11-6-5-10(23-11)12(21)15(16,17)18/h2-7H,1H3
InChIKeyXGEHSSFSEZXGQR-UHFFFAOYSA-N
XLogP4.52
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.52
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-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 44562608) is 2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is Cc1cccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is XGEHSSFSEZXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2S/c1-8-3-2-4-9(7-8)13-19-14(22-20-13)11-6-5-10(23-11)12(21)15(16,17)18/h2-7H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 338.31 g/mol, XLogP of 4.52, 3 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-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 44562608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).