(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane

C5H8FN — CID 55280748

IUPAC(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane
SMILESF[C@H]1[C@H]2CN[C@H]1C2
InChIInChI=1S/C5H8FN/c6-5-3-1-4(5)7-2-3/h3-5,7H,1-2H2/t3-,4+,5+/m1/s1
InChIKeyCCBUDVOSMCQNPC-WISUUJSJSA-N
MW101.12 g/mol
LogP0.32
Rot. Bonds

About (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane

(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane (PubChem CID 55280748) has the molecular formula C5H8FN and a molecular weight of 101.12 g/mol. Its IUPAC name is (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane
PubChem CID55280748
Molecular FormulaC5H8FN
Molecular Weight101.12 g/mol
Exact Mass101.06
IUPAC Name(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane
SMILESF[C@H]1[C@H]2CN[C@H]1C2
InChIInChI=1S/C5H8FN/c6-5-3-1-4(5)7-2-3/h3-5,7H,1-2H2/t3-,4+,5+/m1/s1
InChIKeyCCBUDVOSMCQNPC-WISUUJSJSA-N
XLogP0.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.12
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane?
The IUPAC name of (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane (CID 55280748) is (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane is F[C@H]1[C@H]2CN[C@H]1C2.
What is the InChIKey of (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane?
The InChIKey is CCBUDVOSMCQNPC-WISUUJSJSA-N. The full InChI is InChI=1S/C5H8FN/c6-5-3-1-4(5)7-2-3/h3-5,7H,1-2H2/t3-,4+,5+/m1/s1.
What are the key properties of (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane?
(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane has a molecular weight of 101.12 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 55280748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).