2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid

C11H12F3NO3S — CID 79260851

IUPAC2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CCc1cccs1
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)7-15(6-10(17)18)9(16)4-3-8-2-1-5-19-8/h1-2,5H,3-4,6-7H2,(H,17,18)
InChIKeySZMMRRYHLILMOJ-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.16
Rot. Bonds6

About 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79260851) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79260851
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)CCc1cccs1
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)7-15(6-10(17)18)9(16)4-3-8-2-1-5-19-8/h1-2,5H,3-4,6-7H2,(H,17,18)
InChIKeySZMMRRYHLILMOJ-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79260851) is 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)CCc1cccs1.
What is the InChIKey of 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is SZMMRRYHLILMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c12-11(13,14)7-15(6-10(17)18)9(16)4-3-8-2-1-5-19-8/h1-2,5H,3-4,6-7H2,(H,17,18).
What are the key properties of 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-thiophen-2-ylpropanoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79260851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).