(1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane

C15H18F3NO — CID 66803069

IUPAC(1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)COCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H18F3NO/c16-15(17,18)10-20-9-14-12-7-19(8-13(12)14)6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13+,14?
InChIKeyQZLQHCOLTWNCOG-PBWFPOADSA-N
MW285.31 g/mol
LogP2.94
Rot. Bonds5

About (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 66803069) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID66803069
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name(1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)COCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H18F3NO/c16-15(17,18)10-20-9-14-12-7-19(8-13(12)14)6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13+,14?
InChIKeyQZLQHCOLTWNCOG-PBWFPOADSA-N
XLogP2.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 66803069) is (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane is FC(F)(F)COCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is QZLQHCOLTWNCOG-PBWFPOADSA-N. The full InChI is InChI=1S/C15H18F3NO/c16-15(17,18)10-20-9-14-12-7-19(8-13(12)14)6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13+,14?.
What are the key properties of (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 285.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzyl-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 66803069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).