3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid

C10H12F3NO2S — CID 79791394

IUPAC3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid
SMILESCC(NCCc1cccs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-9(8(15)16,10(11,12)13)14-5-4-7-3-2-6-17-7/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKeyLTAYGMKQMUSQHV-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.29
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid (PubChem CID 79791394) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid
PubChem CID79791394
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid
SMILESCC(NCCc1cccs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-9(8(15)16,10(11,12)13)14-5-4-7-3-2-6-17-7/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKeyLTAYGMKQMUSQHV-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid (CID 79791394) is 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid is CC(NCCc1cccs1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid?
The InChIKey is LTAYGMKQMUSQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-9(8(15)16,10(11,12)13)14-5-4-7-3-2-6-17-7/h2-3,6,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid has a molecular weight of 267.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2-thiophen-2-ylethylamino)propanoic acid is sourced from PubChem (CID 79791394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).