N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine

C12H21F3N2S — CID 106432414

IUPACN-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCNC1CC2CCC(C1)N2CCSC(F)(F)F
InChIInChI=1S/C12H21F3N2S/c1-2-16-9-7-10-3-4-11(8-9)17(10)5-6-18-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyGSMKTKUECUZLAI-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.84
Rot. Bonds5

About N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine

N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 106432414) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID106432414
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC NameN-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCNC1CC2CCC(C1)N2CCSC(F)(F)F
InChIInChI=1S/C12H21F3N2S/c1-2-16-9-7-10-3-4-11(8-9)17(10)5-6-18-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyGSMKTKUECUZLAI-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 106432414) is N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is CCNC1CC2CCC(C1)N2CCSC(F)(F)F.
What is the InChIKey of N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is GSMKTKUECUZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c1-2-16-9-7-10-3-4-11(8-9)17(10)5-6-18-12(13,14)15/h9-11,16H,2-8H2,1H3.
What are the key properties of N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 282.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 106432414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).