2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid

C11H12F3NO4S — CID 115284099

IUPAC2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid
SMILESO=C(CCOCC(F)(F)F)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)6-19-4-3-8(16)15-9(10(17)18)7-2-1-5-20-7/h1-2,5,9H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyPMFYITVBDCWJAE-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.96
Rot. Bonds7

About 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid

2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid (PubChem CID 115284099) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid
PubChem CID115284099
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid
SMILESO=C(CCOCC(F)(F)F)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)6-19-4-3-8(16)15-9(10(17)18)7-2-1-5-20-7/h1-2,5,9H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyPMFYITVBDCWJAE-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid?
The IUPAC name of 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid (CID 115284099) is 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid.
What is the SMILES notation for 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid?
The canonical SMILES for 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid is O=C(CCOCC(F)(F)F)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid?
The InChIKey is PMFYITVBDCWJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)6-19-4-3-8(16)15-9(10(17)18)7-2-1-5-20-7/h1-2,5,9H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid?
2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid has a molecular weight of 311.28 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid is sourced from PubChem (CID 115284099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).