2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid

C12H14F3NO2S — CID 106429398

IUPAC2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
SMILESO=C(O)C(CNCCSC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)19-7-6-16-8-10(11(17)18)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,17,18)
InChIKeyJJOZNDKFJFZMKD-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.70
Rot. Bonds7

About 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid

2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid (PubChem CID 106429398) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
PubChem CID106429398
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
SMILESO=C(O)C(CNCCSC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)19-7-6-16-8-10(11(17)18)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,17,18)
InChIKeyJJOZNDKFJFZMKD-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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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Related Compounds

N'-hydroxy-2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide
CID 106429236
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid
CID 113493975
3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456
3-(3-methoxypropylamino)-2-phenylpropanoic acid
CID 64565855
3,3,3-trifluoro-2-[(2-phenylsulfanylethylamino)methyl]propanoic acid
CID 103240857
1-(2-fluorophenyl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 114187759
1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 106429233
3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
1-(4-fluorophenyl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 114187755
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
3-[3-(2-hydroxyethoxy)propylamino]-2-phenylpropanoic acid
CID 106305496

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid?
The IUPAC name of 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid (CID 106429398) is 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid.
What is the SMILES notation for 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid?
The canonical SMILES for 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid is O=C(O)C(CNCCSC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid?
The InChIKey is JJOZNDKFJFZMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)19-7-6-16-8-10(11(17)18)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,17,18).
What are the key properties of 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid?
2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid has a molecular weight of 293.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid is sourced from PubChem (CID 106429398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).