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

C7H12F3NO2S — CID 106429302

IUPAC3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid
SMILESCC(CC(=O)O)NCCSC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-5(4-6(12)13)11-2-3-14-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyXXWNMQOAIJKJNQ-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.69
Rot. Bonds6

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

3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid (PubChem CID 106429302) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid
PubChem CID106429302
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid
SMILESCC(CC(=O)O)NCCSC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-5(4-6(12)13)11-2-3-14-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeyXXWNMQOAIJKJNQ-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid (CID 106429302) is 3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid is CC(CC(=O)O)NCCSC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid?
The InChIKey is XXWNMQOAIJKJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-5(4-6(12)13)11-2-3-14-7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid?
3-[2-(trifluoromethylsulfanyl)ethylamino]butanoic acid has a molecular weight of 231.24 g/mol, XLogP of 1.69, 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]butanoic acid is sourced from PubChem (CID 106429302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).