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

C9H14F3NO — CID 118481576

IUPAC(1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)CCOCC1[C@H]2CNC[C@@H]12
InChIInChI=1S/C9H14F3NO/c10-9(11,12)1-2-14-5-8-6-3-13-4-7(6)8/h6-8,13H,1-5H2/t6-,7+,8?
InChIKeyOJKFPQQRWDAGQJ-DHBOJHSNSA-N
MW209.21 g/mol
LogP1.42
Rot. Bonds4

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

(1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 118481576) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID118481576
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name(1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)CCOCC1[C@H]2CNC[C@@H]12
InChIInChI=1S/C9H14F3NO/c10-9(11,12)1-2-14-5-8-6-3-13-4-7(6)8/h6-8,13H,1-5H2/t6-,7+,8?
InChIKeyOJKFPQQRWDAGQJ-DHBOJHSNSA-N
XLogP1.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 118481576) is (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane is FC(F)(F)CCOCC1[C@H]2CNC[C@@H]12.
What is the InChIKey of (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is OJKFPQQRWDAGQJ-DHBOJHSNSA-N. The full InChI is InChI=1S/C9H14F3NO/c10-9(11,12)1-2-14-5-8-6-3-13-4-7(6)8/h6-8,13H,1-5H2/t6-,7+,8?.
What are the key properties of (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 209.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(3,3,3-trifluoropropoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 118481576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).