2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C9H18F3NO2S — CID 106429079

IUPAC2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCCOC(CNCCSC(F)(F)F)OCC
InChIInChI=1S/C9H18F3NO2S/c1-3-14-8(15-4-2)7-13-5-6-16-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyGGVDPKPMNZTUHM-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.23
Rot. Bonds9

About 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 106429079) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID106429079
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCCOC(CNCCSC(F)(F)F)OCC
InChIInChI=1S/C9H18F3NO2S/c1-3-14-8(15-4-2)7-13-5-6-16-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyGGVDPKPMNZTUHM-UHFFFAOYSA-N
XLogP2.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 106429079) is 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is CCOC(CNCCSC(F)(F)F)OCC.
What is the InChIKey of 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is GGVDPKPMNZTUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-3-14-8(15-4-2)7-13-5-6-16-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 261.31 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 106429079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).