1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone

C14H5Cl2F3N2O2S — CID 44562764

IUPAC1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)s1)C(F)(F)F
InChIInChI=1S/C14H5Cl2F3N2O2S/c15-6-1-2-7(8(16)5-6)12-20-13(23-21-12)10-4-3-9(24-10)11(22)14(17,18)19/h1-5H
InChIKeyRUWUMOMQAUPQAM-UHFFFAOYSA-N
MW393.17 g/mol
LogP5.52
Rot. Bonds3

About 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone

1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 44562764) has the molecular formula C14H5Cl2F3N2O2S and a molecular weight of 393.17 g/mol. Its IUPAC name is 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID44562764
Molecular FormulaC14H5Cl2F3N2O2S
Molecular Weight393.17 g/mol
Exact Mass391.94
IUPAC Name1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)s1)C(F)(F)F
InChIInChI=1S/C14H5Cl2F3N2O2S/c15-6-1-2-7(8(16)5-6)12-20-13(23-21-12)10-4-3-9(24-10)11(22)14(17,18)19/h1-5H
InChIKeyRUWUMOMQAUPQAM-UHFFFAOYSA-N
XLogP5.52
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.17
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone (CID 44562764) is 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone is O=C(c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)s1)C(F)(F)F.
What is the InChIKey of 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is RUWUMOMQAUPQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl2F3N2O2S/c15-6-1-2-7(8(16)5-6)12-20-13(23-21-12)10-4-3-9(24-10)11(22)14(17,18)19/h1-5H.
What are the key properties of 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone?
1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 393.17 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 44562764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).