2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate

C15H13F3O2S — CID 22996518

IUPAC2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate
SMILESCC(COC(=O)C(F)(F)F)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C15H13F3O2S/c1-10(8-20-14(19)15(16,17)18)11-2-4-12(5-3-11)13-6-7-21-9-13/h2-7,9-10H,8H2,1H3
InChIKeyFUHMETQVKRCLGZ-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.62
Rot. Bonds4

About 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate

2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate (PubChem CID 22996518) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate
PubChem CID22996518
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate
SMILESCC(COC(=O)C(F)(F)F)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C15H13F3O2S/c1-10(8-20-14(19)15(16,17)18)11-2-4-12(5-3-11)13-6-7-21-9-13/h2-7,9-10H,8H2,1H3
InChIKeyFUHMETQVKRCLGZ-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate (CID 22996518) is 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate is CC(COC(=O)C(F)(F)F)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate?
The InChIKey is FUHMETQVKRCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S/c1-10(8-20-14(19)15(16,17)18)11-2-4-12(5-3-11)13-6-7-21-9-13/h2-7,9-10H,8H2,1H3.
What are the key properties of 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate?
2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate has a molecular weight of 314.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiophen-3-ylphenyl)propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 22996518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).