2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone

C13H9F3O3S — CID 22010388

IUPAC2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone
SMILESO=C(c1ccc(OCc2ccsc2)cc1O)C(F)(F)F
InChIInChI=1S/C13H9F3O3S/c14-13(15,16)12(18)10-2-1-9(5-11(10)17)19-6-8-3-4-20-7-8/h1-5,7,17H,6H2
InChIKeySCWQIFYDAUYBGI-UHFFFAOYSA-N
MW302.27 g/mol
LogP3.78
Rot. Bonds4

About 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone

2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone (PubChem CID 22010388) has the molecular formula C13H9F3O3S and a molecular weight of 302.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone
PubChem CID22010388
Molecular FormulaC13H9F3O3S
Molecular Weight302.27 g/mol
Exact Mass302.02
IUPAC Name2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone
SMILESO=C(c1ccc(OCc2ccsc2)cc1O)C(F)(F)F
InChIInChI=1S/C13H9F3O3S/c14-13(15,16)12(18)10-2-1-9(5-11(10)17)19-6-8-3-4-20-7-8/h1-5,7,17H,6H2
InChIKeySCWQIFYDAUYBGI-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone (CID 22010388) is 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone is O=C(c1ccc(OCc2ccsc2)cc1O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone?
The InChIKey is SCWQIFYDAUYBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3S/c14-13(15,16)12(18)10-2-1-9(5-11(10)17)19-6-8-3-4-20-7-8/h1-5,7,17H,6H2.
What are the key properties of 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone?
2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone has a molecular weight of 302.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-hydroxy-4-(thiophen-3-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 22010388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).