3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid

C13H7F3O3S — CID 24896624

IUPAC3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C13H7F3O3S/c14-13(15,16)11(17)10-5-4-9(20-10)7-2-1-3-8(6-7)12(18)19/h1-6H,(H,18,19)
InChIKeyDXFINMGOOFFGSP-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.86
Rot. Bonds3

About 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid

3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid (PubChem CID 24896624) has the molecular formula C13H7F3O3S and a molecular weight of 300.26 g/mol. Its IUPAC name is 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
PubChem CID24896624
Molecular FormulaC13H7F3O3S
Molecular Weight300.26 g/mol
Exact Mass300.01
IUPAC Name3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C13H7F3O3S/c14-13(15,16)11(17)10-5-4-9(20-10)7-2-1-3-8(6-7)12(18)19/h1-6H,(H,18,19)
InChIKeyDXFINMGOOFFGSP-UHFFFAOYSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid (CID 24896624) is 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1.
What is the InChIKey of 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid?
The InChIKey is DXFINMGOOFFGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O3S/c14-13(15,16)11(17)10-5-4-9(20-10)7-2-1-3-8(6-7)12(18)19/h1-6H,(H,18,19).
What are the key properties of 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid?
3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid has a molecular weight of 300.26 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 24896624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).