3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid

C12H14F3NO2S — CID 103240857

IUPAC3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCCSc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)10(11(17)18)8-16-6-7-19-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,17,18)
InChIKeyGLGVJUJAGBUQLB-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.63
Rot. Bonds7

About 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid (PubChem CID 103240857) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid
PubChem CID103240857
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCCSc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)10(11(17)18)8-16-6-7-19-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,17,18)
InChIKeyGLGVJUJAGBUQLB-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid (CID 103240857) is 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid is O=C(O)C(CNCCSc1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid?
The InChIKey is GLGVJUJAGBUQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)10(11(17)18)8-16-6-7-19-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid has a molecular weight of 293.31 g/mol, XLogP of 2.63, 7 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-phenylsulfanylethylamino)methyl]propanoic acid is sourced from PubChem (CID 103240857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).