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

C8H16F3NO2S — CID 81188472

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-2-7(12)5-15(13)4-3-14-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyNVXYPZKLNFIMRG-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.05
Rot. Bonds7

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

1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine (PubChem CID 81188472) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine
PubChem CID81188472
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-2-7(12)5-15(13)4-3-14-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyNVXYPZKLNFIMRG-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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Related Compounds

1-[2-(3-methylbutoxy)ethylsulfinyl]butan-2-amine
CID 81189513
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]propan-2-amine
CID 81189354
1-[3-(2-methoxyethoxy)propylsulfinyl]butan-2-amine
CID 103416100
6-(2,2,2-trifluoroethoxy)hexan-3-amine
CID 61490622
2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid
CID 61490342
1-(trifluoromethylsulfinyl)butan-2-amine
CID 81188231
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine
CID 81188663
3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine
CID 81186739
1-(2-propan-2-ylsulfonylethylsulfinyl)butan-2-amine
CID 106735786
3-ethyl-1-(2,2,2-trifluoroethoxy)pentane
CID 126543060
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine (CID 81188472) is 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine is CCC(N)CS(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine?
The InChIKey is NVXYPZKLNFIMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c1-2-7(12)5-15(13)4-3-14-6-8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine?
1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-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 1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine is sourced from PubChem (CID 81188472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).