N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C9H13F3N2O2 — CID 123829385

IUPACN-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCCOC(F)(F)F)C1CC2CC2N1
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)16-2-1-13-8(15)7-4-5-3-6(5)14-7/h5-7,14H,1-4H2,(H,13,15)
InChIKeyBIUPWXDAGICSFK-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.39
Rot. Bonds4

About N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 123829385) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID123829385
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC NameN-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCCOC(F)(F)F)C1CC2CC2N1
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)16-2-1-13-8(15)7-4-5-3-6(5)14-7/h5-7,14H,1-4H2,(H,13,15)
InChIKeyBIUPWXDAGICSFK-UHFFFAOYSA-N
XLogP0.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 123829385) is N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(NCCOC(F)(F)F)C1CC2CC2N1.
What is the InChIKey of N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BIUPWXDAGICSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c10-9(11,12)16-2-1-13-8(15)7-4-5-3-6(5)14-7/h5-7,14H,1-4H2,(H,13,15).
What are the key properties of N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 238.21 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 123829385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).