3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid

C8H9F3N2O2 — CID 174672560

IUPAC3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1NCC2CC21.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N2.C2HF3O2/c7-2-6-5-1-4(5)3-8-6;3-2(4,5)1(6)7/h4-6,8H,1,3H2;(H,6,7)
InChIKeyANUZQQODZUXJLL-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.75
Rot. Bonds

About 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid

3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 174672560) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID174672560
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1NCC2CC21.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N2.C2HF3O2/c7-2-6-5-1-4(5)3-8-6;3-2(4,5)1(6)7/h4-6,8H,1,3H2;(H,6,7)
InChIKeyANUZQQODZUXJLL-UHFFFAOYSA-N
XLogP0.75
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 174672560) is 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1NCC2CC21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ANUZQQODZUXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C2HF3O2/c7-2-6-5-1-4(5)3-8-6;3-2(4,5)1(6)7/h4-6,8H,1,3H2;(H,6,7).
What are the key properties of 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid?
3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 222.17 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174672560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).