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

C6H10F3NO2S — CID 116616733

IUPAC3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCSC(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)13-4-3-10-2-1-5(11)12/h10H,1-4H2,(H,11,12)
InChIKeyCNCPAOQTAGGGOF-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.30
Rot. Bonds6

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

3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid (PubChem CID 116616733) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
PubChem CID116616733
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCSC(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c7-6(8,9)13-4-3-10-2-1-5(11)12/h10H,1-4H2,(H,11,12)
InChIKeyCNCPAOQTAGGGOF-UHFFFAOYSA-N
XLogP1.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.30
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

3-(2-Mercaptoethyl)aminopropionic acid
CID 22450833
3-[(2,2,2-Trifluoroethyl)amino]propanoic acid
CID 28830237
3-(2,2-Difluoroethylamino)propanoic acid
CID 60922030
3-((3,3,3-Trifluoropropyl)amino)propanoic acid
CID 63227017
3,3,3-Trifluoro-2-[(2-methylsulfanylethylamino)methyl]propanoic acid
CID 103251016
3,3,3-Trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid
CID 103251071
3,3,3-Trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid
CID 103252023
3,3,3-Trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanoic acid
CID 103264062
2-[(1,4-Dithian-2-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103264376
3,3,3-Trifluoro-2-[(3-methylsulfinylpropylamino)methyl]propanoic acid
CID 103264994
3,3,3-Trifluoro-2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]propanoic acid
CID 103265362
3,3,3-Trifluoro-2-[(2-methylsulfanylpropylamino)methyl]propanoic acid
CID 103265470

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid (CID 116616733) is 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid is O=C(O)CCNCCSC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid?
The InChIKey is CNCPAOQTAGGGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c7-6(8,9)13-4-3-10-2-1-5(11)12/h10H,1-4H2,(H,11,12).
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid?
3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid has a molecular weight of 217.21 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethylamino]propanoic acid is sourced from PubChem (CID 116616733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).