2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine

C14H17F3N2O — CID 66392474

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine
SMILESNCC(c1cc(F)c(F)c(F)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C14H17F3N2O/c15-11-3-8(4-12(16)14(11)17)13(5-18)19-6-9-1-2-10(7-19)20-9/h3-4,9-10,13H,1-2,5-7,18H2
InChIKeyITTVCKDLZLEIRI-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.97
Rot. Bonds3

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine (PubChem CID 66392474) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine
PubChem CID66392474
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine
SMILESNCC(c1cc(F)c(F)c(F)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C14H17F3N2O/c15-11-3-8(4-12(16)14(11)17)13(5-18)19-6-9-1-2-10(7-19)20-9/h3-4,9-10,13H,1-2,5-7,18H2
InChIKeyITTVCKDLZLEIRI-UHFFFAOYSA-N
XLogP1.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine (CID 66392474) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine is NCC(c1cc(F)c(F)c(F)c1)N1CC2CCC(C1)O2.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine?
The InChIKey is ITTVCKDLZLEIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-11-3-8(4-12(16)14(11)17)13(5-18)19-6-9-1-2-10(7-19)20-9/h3-4,9-10,13H,1-2,5-7,18H2.
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine has a molecular weight of 286.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(3,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 66392474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).