(5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane

C6H8F3NO — CID 155262802

IUPAC(5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane
SMILESFC(F)(F)O[C@H]1C2CNC1C2
InChIInChI=1S/C6H8F3NO/c7-6(8,9)11-5-3-1-4(5)10-2-3/h3-5,10H,1-2H2/t3?,4?,5-/m0/s1
InChIKeyWCMDWWLGRZHSQZ-YCXLAJEKSA-N
MW167.13 g/mol
LogP0.88
Rot. Bonds1

About (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane

(5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane (PubChem CID 155262802) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name(5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane
PubChem CID155262802
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name(5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane
SMILESFC(F)(F)O[C@H]1C2CNC1C2
InChIInChI=1S/C6H8F3NO/c7-6(8,9)11-5-3-1-4(5)10-2-3/h3-5,10H,1-2H2/t3?,4?,5-/m0/s1
InChIKeyWCMDWWLGRZHSQZ-YCXLAJEKSA-N
XLogP0.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane?
The IUPAC name of (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane (CID 155262802) is (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane is FC(F)(F)O[C@H]1C2CNC1C2.
What is the InChIKey of (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane?
The InChIKey is WCMDWWLGRZHSQZ-YCXLAJEKSA-N. The full InChI is InChI=1S/C6H8F3NO/c7-6(8,9)11-5-3-1-4(5)10-2-3/h3-5,10H,1-2H2/t3?,4?,5-/m0/s1.
What are the key properties of (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane?
(5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane has a molecular weight of 167.13 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(trifluoromethoxy)-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 155262802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).