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

C13H23F3N2S — CID 116616917

IUPACN-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCCN(CCSC(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C13H23F3N2S/c1-2-5-18(6-7-19-13(14,15)16)12-8-10-3-4-11(9-12)17-10/h10-12,17H,2-9H2,1H3
InChIKeySKDLHOHGRXCYIG-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.23
Rot. Bonds6

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

N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 116616917) has the molecular formula C13H23F3N2S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID116616917
Molecular FormulaC13H23F3N2S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC NameN-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCCN(CCSC(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C13H23F3N2S/c1-2-5-18(6-7-19-13(14,15)16)12-8-10-3-4-11(9-12)17-10/h10-12,17H,2-9H2,1H3
InChIKeySKDLHOHGRXCYIG-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 116616917) is N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is CCCN(CCSC(F)(F)F)C1CC2CCC(C1)N2.
What is the InChIKey of N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is SKDLHOHGRXCYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2S/c1-2-5-18(6-7-19-13(14,15)16)12-8-10-3-4-11(9-12)17-10/h10-12,17H,2-9H2,1H3.
What are the key properties of N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 296.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 116616917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).