propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate

C8H14F3NO2S — CID 106429252

IUPACpropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
SMILESCC(C)OC(=O)CNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-6(2)14-7(13)5-12-3-4-15-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyBJKJFUXGIRLRNH-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.78
Rot. Bonds6

About propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate

propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate (PubChem CID 106429252) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
PubChem CID106429252
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Namepropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
SMILESCC(C)OC(=O)CNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-6(2)14-7(13)5-12-3-4-15-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyBJKJFUXGIRLRNH-UHFFFAOYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(2-methylsulfanylethylamino)acetate
CID 63964446
N-ethyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetamide
CID 116615399
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
propan-2-yl 2-(fluoroamino)acetate
CID 89108971
propan-2-yl 2-[3-[methyl(propan-2-yl)amino]propylamino]acetate
CID 106036436
2-(2-methoxyethylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide;hydrochloride
CID 119727737
propan-2-yl 2-[2-(2-amino-3-oxopropoxy)ethylamino]acetate
CID 170222186
propan-2-yl 2-[3-(methanesulfonamido)propylamino]acetate
CID 106336503
methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 106429028
propan-2-yl 2-[[2-(tert-butylamino)-2-oxoethyl]amino]acetate
CID 115356445
[(2-oxo-2-propan-2-yloxyethyl)amino]methylphosphonic acid
CID 13338650
2-(azetidin-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 106428265

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate?
The IUPAC name of propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate (CID 106429252) is propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate.
What is the SMILES notation for propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate?
The canonical SMILES for propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate is CC(C)OC(=O)CNCCSC(F)(F)F.
What is the InChIKey of propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate?
The InChIKey is BJKJFUXGIRLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-6(2)14-7(13)5-12-3-4-15-8(9,10)11/h6,12H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate?
propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate has a molecular weight of 245.27 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate is sourced from PubChem (CID 106429252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).