3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid

C11H9F3N2O2S — CID 80996096

IUPAC3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1ccnc1-c1cccs1)C(F)(F)F
InChIInChI=1S/C11H9F3N2O2S/c12-11(13,14)7(10(17)18)6-16-4-3-15-9(16)8-2-1-5-19-8/h1-5,7H,6H2,(H,17,18)
InChIKeyRTRDZKSRGDOATL-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.87
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid (PubChem CID 80996096) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid
PubChem CID80996096
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Name3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid
SMILESO=C(O)C(Cn1ccnc1-c1cccs1)C(F)(F)F
InChIInChI=1S/C11H9F3N2O2S/c12-11(13,14)7(10(17)18)6-16-4-3-15-9(16)8-2-1-5-19-8/h1-5,7H,6H2,(H,17,18)
InChIKeyRTRDZKSRGDOATL-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid (CID 80996096) is 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid is O=C(O)C(Cn1ccnc1-c1cccs1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid?
The InChIKey is RTRDZKSRGDOATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c12-11(13,14)7(10(17)18)6-16-4-3-15-9(16)8-2-1-5-19-8/h1-5,7H,6H2,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid has a molecular weight of 290.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80996096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).