(1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane

C8H13F2NO — CID 129298204

IUPAC(1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESCOCC1[C@H]2CN(C(F)F)C[C@@H]12
InChIInChI=1S/C8H13F2NO/c1-12-4-7-5-2-11(8(9)10)3-6(5)7/h5-8H,2-4H2,1H3/t5-,6+,7?
InChIKeyRJDHSPXNKFFYAZ-MEKDEQNOSA-N
MW177.19 g/mol
LogP1.03
Rot. Bonds3

About (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 129298204) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID129298204
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name(1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESCOCC1[C@H]2CN(C(F)F)C[C@@H]12
InChIInChI=1S/C8H13F2NO/c1-12-4-7-5-2-11(8(9)10)3-6(5)7/h5-8H,2-4H2,1H3/t5-,6+,7?
InChIKeyRJDHSPXNKFFYAZ-MEKDEQNOSA-N
XLogP1.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 129298204) is (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane is COCC1[C@H]2CN(C(F)F)C[C@@H]12.
What is the InChIKey of (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is RJDHSPXNKFFYAZ-MEKDEQNOSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-12-4-7-5-2-11(8(9)10)3-6(5)7/h5-8H,2-4H2,1H3/t5-,6+,7?.
What are the key properties of (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 177.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(difluoromethyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129298204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).