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

C13H23F3N2O — CID 55262043

IUPACN-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCNC1CC2CCC(C1)N2CCOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-2-17-10-7-11-3-4-12(8-10)18(11)5-6-19-9-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyVOOGDVPWCKTWRT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.17
Rot. Bonds6

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

N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 55262043) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID55262043
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC NameN-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCNC1CC2CCC(C1)N2CCOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-2-17-10-7-11-3-4-12(8-10)18(11)5-6-19-9-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyVOOGDVPWCKTWRT-UHFFFAOYSA-N
XLogP2.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.17
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-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 55262043) is N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is CCNC1CC2CCC(C1)N2CCOCC(F)(F)F.
What is the InChIKey of N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is VOOGDVPWCKTWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-2-17-10-7-11-3-4-12(8-10)18(11)5-6-19-9-13(14,15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 280.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-[2-(2,2,2-trifluoroethoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 55262043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).