3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid

C13H16F3NO2S — CID 79790345

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid
SMILESCc1ccc(SCCNC(C)(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-9-3-5-10(6-4-9)20-8-7-17-12(2,11(18)19)13(14,15)16/h3-6,17H,7-8H2,1-2H3,(H,18,19)
InChIKeyJAGKPSRVJNLZTM-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.08
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid (PubChem CID 79790345) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid
PubChem CID79790345
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid
SMILESCc1ccc(SCCNC(C)(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-9-3-5-10(6-4-9)20-8-7-17-12(2,11(18)19)13(14,15)16/h3-6,17H,7-8H2,1-2H3,(H,18,19)
InChIKeyJAGKPSRVJNLZTM-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.08
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-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid (CID 79790345) is 3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid is Cc1ccc(SCCNC(C)(C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid?
The InChIKey is JAGKPSRVJNLZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9-3-5-10(6-4-9)20-8-7-17-12(2,11(18)19)13(14,15)16/h3-6,17H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid has a molecular weight of 307.34 g/mol, XLogP of 3.08, 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-methyl-2-[2-(4-methylphenyl)sulfanylethylamino]propanoic acid is sourced from PubChem (CID 79790345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).