N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine

C13H19F3N2S2 — CID 174811233

IUPACN-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine
SMILESCC(NSC(C)(C)C)c1ccc(SCC(F)(F)F)nc1
InChIInChI=1S/C13H19F3N2S2/c1-9(18-20-12(2,3)4)10-5-6-11(17-7-10)19-8-13(14,15)16/h5-7,9,18H,8H2,1-4H3
InChIKeyUQQTYESNMTYMPP-UHFFFAOYSA-N
MW324.44 g/mol
LogP4.83
Rot. Bonds5

About N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine

N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine (PubChem CID 174811233) has the molecular formula C13H19F3N2S2 and a molecular weight of 324.44 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine
PubChem CID174811233
Molecular FormulaC13H19F3N2S2
Molecular Weight324.44 g/mol
Exact Mass324.09
IUPAC NameN-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine
SMILESCC(NSC(C)(C)C)c1ccc(SCC(F)(F)F)nc1
InChIInChI=1S/C13H19F3N2S2/c1-9(18-20-12(2,3)4)10-5-6-11(17-7-10)19-8-13(14,15)16/h5-7,9,18H,8H2,1-4H3
InChIKeyUQQTYESNMTYMPP-UHFFFAOYSA-N
XLogP4.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine?
The IUPAC name of N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine (CID 174811233) is N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine?
The canonical SMILES for N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine is CC(NSC(C)(C)C)c1ccc(SCC(F)(F)F)nc1.
What is the InChIKey of N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine?
The InChIKey is UQQTYESNMTYMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S2/c1-9(18-20-12(2,3)4)10-5-6-11(17-7-10)19-8-13(14,15)16/h5-7,9,18H,8H2,1-4H3.
What are the key properties of N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine?
N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine has a molecular weight of 324.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-[6-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 174811233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).