3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine

C8H16F3NO2S — CID 81186739

IUPAC3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine
SMILESNCCCS(=O)CCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c9-8(10,11)7-14-4-2-6-15(13)5-1-3-12/h1-7,12H2
InChIKeyZNZCDSMNXNVQHD-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.05
Rot. Bonds8

About 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine

3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine (PubChem CID 81186739) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine
PubChem CID81186739
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine
SMILESNCCCS(=O)CCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c9-8(10,11)7-14-4-2-6-15(13)5-1-3-12/h1-7,12H2
InChIKeyZNZCDSMNXNVQHD-UHFFFAOYSA-N
XLogP1.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine
CID 81188663
3-(2,2,2-trifluoroethylsulfinyl)propan-1-amine
CID 58684156
2-(2,2,2-trifluoroethoxy)ethanamine
CID 2060297
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]propan-2-amine
CID 81189354
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
2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]acetic acid
CID 61490342
5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
CID 81184558
1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine
CID 81188472
3-[(R)-propylsulfinyl]propan-1-amine
CID 88509307
3-propylsulfinylpropan-1-amine
CID 58684721

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine (CID 81186739) is 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine is NCCCS(=O)CCCOCC(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine?
The InChIKey is ZNZCDSMNXNVQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c9-8(10,11)7-14-4-2-6-15(13)5-1-3-12/h1-7,12H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine?
3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine has a molecular weight of 247.28 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-1-amine is sourced from PubChem (CID 81186739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).