N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine

C12H21F3N2O — CID 54961604

IUPACN-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(CCOCC(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C12H21F3N2O/c1-17(4-5-18-8-12(13,14)15)11-6-9-2-3-10(7-11)16-9/h9-11,16H,2-8H2,1H3
InChIKeyGHHCALYHTCWTBB-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.78
Rot. Bonds5

About N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine

N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 54961604) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID54961604
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC NameN-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(CCOCC(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C12H21F3N2O/c1-17(4-5-18-8-12(13,14)15)11-6-9-2-3-10(7-11)16-9/h9-11,16H,2-8H2,1H3
InChIKeyGHHCALYHTCWTBB-UHFFFAOYSA-N
XLogP1.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.78
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-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 54961604) is N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is CN(CCOCC(F)(F)F)C1CC2CCC(C1)N2.
What is the InChIKey of N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is GHHCALYHTCWTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-17(4-5-18-8-12(13,14)15)11-6-9-2-3-10(7-11)16-9/h9-11,16H,2-8H2,1H3.
What are the key properties of N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 266.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 54961604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).