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

C8H14F3NO2S — CID 103252023

IUPAC3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid
SMILESCSCCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-15-4-2-3-12-5-6(7(13)14)8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyFTOKZAHQALGEJE-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.59
Rot. Bonds7

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

3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid (PubChem CID 103252023) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid
PubChem CID103252023
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid
SMILESCSCCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-15-4-2-3-12-5-6(7(13)14)8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyFTOKZAHQALGEJE-UHFFFAOYSA-N
XLogP1.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.59
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-[(3-methylsulfanylpropylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid (CID 103252023) is 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid is CSCCCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid?
The InChIKey is FTOKZAHQALGEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-15-4-2-3-12-5-6(7(13)14)8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanoic acid has a molecular weight of 245.27 g/mol, XLogP of 1.59, 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-[(3-methylsulfanylpropylamino)methyl]propanoic acid is sourced from PubChem (CID 103252023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).