3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine

C8H16F3NO2S — CID 81195700

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-7(2-3-12)15(13)5-4-14-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyUGOCOPBWLSANDB-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.05
Rot. Bonds7

About 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine

3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine (PubChem CID 81195700) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine
PubChem CID81195700
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-7(2-3-12)15(13)5-4-14-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyUGOCOPBWLSANDB-UHFFFAOYSA-N
XLogP1.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
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-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine (CID 81195700) is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine is CC(CCN)S(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine?
The InChIKey is UGOCOPBWLSANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c1-7(2-3-12)15(13)5-4-14-6-8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine?
3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine has a molecular weight of 247.28 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-1-amine is sourced from PubChem (CID 81195700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).