[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate

C14H8ClF3O3S — CID 2412824

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF3O3S/c15-12-5-4-11(22-12)10(19)7-21-13(20)8-2-1-3-9(6-8)14(16,17)18/h1-6H,7H2
InChIKeyMUHIGDUFXSQILE-UHFFFAOYSA-N
MW348.73 g/mol
LogP4.46
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 2412824) has the molecular formula C14H8ClF3O3S and a molecular weight of 348.73 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID2412824
Molecular FormulaC14H8ClF3O3S
Molecular Weight348.73 g/mol
Exact Mass347.98
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF3O3S/c15-12-5-4-11(22-12)10(19)7-21-13(20)8-2-1-3-9(6-8)14(16,17)18/h1-6H,7H2
InChIKeyMUHIGDUFXSQILE-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 2412824) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate is O=C(OCC(=O)c1ccc(Cl)s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is MUHIGDUFXSQILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3O3S/c15-12-5-4-11(22-12)10(19)7-21-13(20)8-2-1-3-9(6-8)14(16,17)18/h1-6H,7H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 348.73 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2412824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).