[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine

C13H16F3N3O — CID 79868847

IUPAC[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESNCc1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)11-4-1-8(5-17)12(18-11)19-6-9-2-3-10(7-19)20-9/h1,4,9-10H,2-3,5-7,17H2
InChIKeyQQILLKCVDGOIHO-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.93
Rot. Bonds2

About [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine

[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine (PubChem CID 79868847) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine
PubChem CID79868847
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESNCc1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)11-4-1-8(5-17)12(18-11)19-6-9-2-3-10(7-19)20-9/h1,4,9-10H,2-3,5-7,17H2
InChIKeyQQILLKCVDGOIHO-UHFFFAOYSA-N
XLogP1.93
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine?
The IUPAC name of [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine (CID 79868847) is [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine.
What is the SMILES notation for [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine?
The canonical SMILES for [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine is NCc1ccc(C(F)(F)F)nc1N1CC2CCC(C1)O2.
What is the InChIKey of [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine?
The InChIKey is QQILLKCVDGOIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)11-4-1-8(5-17)12(18-11)19-6-9-2-3-10(7-19)20-9/h1,4,9-10H,2-3,5-7,17H2.
What are the key properties of [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine?
[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine has a molecular weight of 287.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 79868847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).