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

C15H6F6N2O2S — CID 44562657

IUPAC2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)s1)C(F)(F)F
InChIInChI=1S/C15H6F6N2O2S/c16-14(17,18)8-3-1-7(2-4-8)12-22-13(25-23-12)10-6-5-9(26-10)11(24)15(19,20)21/h1-6H
InChIKeyBEILZWUUQVPWGE-UHFFFAOYSA-N
MW392.28 g/mol
LogP5.23
Rot. Bonds3

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

2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 44562657) has the molecular formula C15H6F6N2O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID44562657
Molecular FormulaC15H6F6N2O2S
Molecular Weight392.28 g/mol
Exact Mass392.01
IUPAC Name2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)s1)C(F)(F)F
InChIInChI=1S/C15H6F6N2O2S/c16-14(17,18)8-3-1-7(2-4-8)12-22-13(25-23-12)10-6-5-9(26-10)11(24)15(19,20)21/h1-6H
InChIKeyBEILZWUUQVPWGE-UHFFFAOYSA-N
XLogP5.23
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 55.23
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-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 44562657) is 2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is BEILZWUUQVPWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F6N2O2S/c16-14(17,18)8-3-1-7(2-4-8)12-22-13(25-23-12)10-6-5-9(26-10)11(24)15(19,20)21/h1-6H.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 392.28 g/mol, XLogP of 5.23, 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-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 44562657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).