3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid

C12H16F3NO2S — CID 103257608

IUPAC3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid
SMILESCC(C)(CNCC(C(=O)O)C(F)(F)F)c1cccs1
InChIInChI=1S/C12H16F3NO2S/c1-11(2,9-4-3-5-19-9)7-16-6-8(10(17)18)12(13,14)15/h3-5,8,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyGGAWKVRESGVAHF-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.88
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid (PubChem CID 103257608) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid
PubChem CID103257608
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid
SMILESCC(C)(CNCC(C(=O)O)C(F)(F)F)c1cccs1
InChIInChI=1S/C12H16F3NO2S/c1-11(2,9-4-3-5-19-9)7-16-6-8(10(17)18)12(13,14)15/h3-5,8,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyGGAWKVRESGVAHF-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.88
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-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid (CID 103257608) is 3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid is CC(C)(CNCC(C(=O)O)C(F)(F)F)c1cccs1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid?
The InChIKey is GGAWKVRESGVAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-11(2,9-4-3-5-19-9)7-16-6-8(10(17)18)12(13,14)15/h3-5,8,16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid has a molecular weight of 295.33 g/mol, XLogP of 2.88, 6 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-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid is sourced from PubChem (CID 103257608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).