3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C10H10F3NO3S — CID 110838663

IUPAC3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)CC(CNC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)9(17)14-5-6(4-8(15)16)7-2-1-3-18-7/h1-3,6H,4-5H2,(H,14,17)(H,15,16)
InChIKeyGDSDUBMHLBOCQA-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.98
Rot. Bonds5

About 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid

3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 110838663) has the molecular formula C10H10F3NO3S and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID110838663
Molecular FormulaC10H10F3NO3S
Molecular Weight281.26 g/mol
Exact Mass281.03
IUPAC Name3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)CC(CNC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)9(17)14-5-6(4-8(15)16)7-2-1-3-18-7/h1-3,6H,4-5H2,(H,14,17)(H,15,16)
InChIKeyGDSDUBMHLBOCQA-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 110838663) is 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is O=C(O)CC(CNC(=O)C(F)(F)F)c1cccs1.
What is the InChIKey of 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is GDSDUBMHLBOCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c11-10(12,13)9(17)14-5-6(4-8(15)16)7-2-1-3-18-7/h1-3,6H,4-5H2,(H,14,17)(H,15,16).
What are the key properties of 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 281.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 110838663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).