N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid

C12H19F3N2O3 — CID 137360428

IUPACN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC1[C@H]2CNC[C@@H]12)C(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N2O.C2HF3O2/c1-3-12(7(2)13)6-10-8-4-11-5-9(8)10;3-2(4,5)1(6)7/h8-11H,3-6H2,1-2H3;(H,6,7)/t8-,9+,10?;
InChIKeyONADOHBHABVQJQ-CVLICLBHSA-N
MW296.29 g/mol
LogP0.95
Rot. Bonds3

About N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid

N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 137360428) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID137360428
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC1[C@H]2CNC[C@@H]12)C(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N2O.C2HF3O2/c1-3-12(7(2)13)6-10-8-4-11-5-9(8)10;3-2(4,5)1(6)7/h8-11H,3-6H2,1-2H3;(H,6,7)/t8-,9+,10?;
InChIKeyONADOHBHABVQJQ-CVLICLBHSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid (CID 137360428) is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid is CCN(CC1[C@H]2CNC[C@@H]12)C(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ONADOHBHABVQJQ-CVLICLBHSA-N. The full InChI is InChI=1S/C10H18N2O.C2HF3O2/c1-3-12(7(2)13)6-10-8-4-11-5-9(8)10;3-2(4,5)1(6)7/h8-11H,3-6H2,1-2H3;(H,6,7)/t8-,9+,10?;.
What are the key properties of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid?
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 296.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137360428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).