3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid

C8H11F3N2O3 — CID 175860939

IUPAC3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C1C2CNCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2HF3O2/c7-6(9)5-3-1-8-2-4(3)5;3-2(4,5)1(6)7/h3-5,8H,1-2H2,(H2,7,9);(H,6,7)
InChIKeyBPIXYKKFHGPEEX-UHFFFAOYSA-N
MW240.18 g/mol
LogP-0.43
Rot. Bonds1

About 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid

3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175860939) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175860939
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C1C2CNCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2HF3O2/c7-6(9)5-3-1-8-2-4(3)5;3-2(4,5)1(6)7/h3-5,8H,1-2H2,(H2,7,9);(H,6,7)
InChIKeyBPIXYKKFHGPEEX-UHFFFAOYSA-N
XLogP-0.43
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 175860939) is 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)C1C2CNCC21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BPIXYKKFHGPEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C2HF3O2/c7-6(9)5-3-1-8-2-4(3)5;3-2(4,5)1(6)7/h3-5,8H,1-2H2,(H2,7,9);(H,6,7).
What are the key properties of 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 240.18 g/mol, XLogP of -0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175860939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).