N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine

C13H19F3N2S — CID 106427271

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine
SMILESCc1cc(C)c(C(C)NCCSC(F)(F)F)c(C)n1
InChIInChI=1S/C13H19F3N2S/c1-8-7-9(2)18-11(4)12(8)10(3)17-5-6-19-13(14,15)16/h7,10,17H,5-6H2,1-4H3
InChIKeyAABOZOOOABMWLH-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.91
Rot. Bonds5

About N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine

N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine (PubChem CID 106427271) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine
PubChem CID106427271
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine
SMILESCc1cc(C)c(C(C)NCCSC(F)(F)F)c(C)n1
InChIInChI=1S/C13H19F3N2S/c1-8-7-9(2)18-11(4)12(8)10(3)17-5-6-19-13(14,15)16/h7,10,17H,5-6H2,1-4H3
InChIKeyAABOZOOOABMWLH-UHFFFAOYSA-N
XLogP3.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.91
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 N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine (CID 106427271) is N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine is Cc1cc(C)c(C(C)NCCSC(F)(F)F)c(C)n1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine?
The InChIKey is AABOZOOOABMWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c1-8-7-9(2)18-11(4)12(8)10(3)17-5-6-19-13(14,15)16/h7,10,17H,5-6H2,1-4H3.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine?
N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine has a molecular weight of 292.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine is sourced from PubChem (CID 106427271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).