4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid

C7H12F3NO2S — CID 162553016

IUPAC4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid
SMILESCSCCNC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-14-3-2-11-5(4-6(12)13)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyUUNBSARFVJNEOY-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.34
Rot. Bonds6

About 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid

4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid (PubChem CID 162553016) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid
PubChem CID162553016
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid
SMILESCSCCNC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-14-3-2-11-5(4-6(12)13)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyUUNBSARFVJNEOY-UHFFFAOYSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.34
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 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid (CID 162553016) is 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid is CSCCNC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid?
The InChIKey is UUNBSARFVJNEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-14-3-2-11-5(4-6(12)13)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid?
4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid has a molecular weight of 231.24 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-methylsulfanylethylamino)butanoic acid is sourced from PubChem (CID 162553016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).