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

C13H14F3N — CID 102491407

IUPAC(1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C13H14F3N/c14-13(15,16)12-10-7-17(8-11(10)12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11+,12?
InChIKeyWCYFFPVCTZBENW-FOSCPWQOSA-N
MW241.26 g/mol
LogP2.93
Rot. Bonds2

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

(1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 102491407) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID102491407
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C13H14F3N/c14-13(15,16)12-10-7-17(8-11(10)12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11+,12?
InChIKeyWCYFFPVCTZBENW-FOSCPWQOSA-N
XLogP2.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane (CID 102491407) is (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane is FC(F)(F)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is WCYFFPVCTZBENW-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H14F3N/c14-13(15,16)12-10-7-17(8-11(10)12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11+,12?.
What are the key properties of (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 241.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 102491407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).