4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol

C8H16F3NO2S — CID 106159951

IUPAC4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
SMILESCOCC(CCO)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-14-6-7(2-4-13)12-3-5-15-8(9,10)11/h7,12-13H,2-6H2,1H3
InChIKeyZCYKHQQUJSUYFF-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.23
Rot. Bonds8

About 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol

4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol (PubChem CID 106159951) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
PubChem CID106159951
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC Name4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
SMILESCOCC(CCO)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-14-6-7(2-4-13)12-3-5-15-8(9,10)11/h7,12-13H,2-6H2,1H3
InChIKeyZCYKHQQUJSUYFF-UHFFFAOYSA-N
XLogP1.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The IUPAC name of 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol (CID 106159951) is 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol.
What is the SMILES notation for 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The canonical SMILES for 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol is COCC(CCO)NCCSC(F)(F)F.
What is the InChIKey of 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
The InChIKey is ZCYKHQQUJSUYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c1-14-6-7(2-4-13)12-3-5-15-8(9,10)11/h7,12-13H,2-6H2,1H3.
What are the key properties of 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol?
4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol has a molecular weight of 247.28 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol is sourced from PubChem (CID 106159951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).