(2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate

C13H9F3O2S — CID 46216947

IUPAC(2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate
SMILESO=C(OC(c1cccs1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)11(10-7-4-8-19-10)18-12(17)9-5-2-1-3-6-9/h1-8,11H
InChIKeyZSWUWHMPQMMCLG-UHFFFAOYSA-N
MW286.27 g/mol
LogP4.21
Rot. Bonds3

About (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate

(2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate (PubChem CID 46216947) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate
PubChem CID46216947
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name(2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate
SMILESO=C(OC(c1cccs1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)11(10-7-4-8-19-10)18-12(17)9-5-2-1-3-6-9/h1-8,11H
InChIKeyZSWUWHMPQMMCLG-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate?
The IUPAC name of (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate (CID 46216947) is (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate.
What is the SMILES notation for (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate?
The canonical SMILES for (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate is O=C(OC(c1cccs1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate?
The InChIKey is ZSWUWHMPQMMCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c14-13(15,16)11(10-7-4-8-19-10)18-12(17)9-5-2-1-3-6-9/h1-8,11H.
What are the key properties of (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate?
(2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate has a molecular weight of 286.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-thiophen-2-ylethyl) benzoate is sourced from PubChem (CID 46216947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).