(3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane

C14H24F3N — CID 166767252

IUPAC(3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)[C@@H]1C[C@@]2(C(F)(F)F)CC2N1C(C)(C)C
InChIInChI=1S/C14H24F3N/c1-11(2,3)9-7-13(14(15,16)17)8-10(13)18(9)12(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10?,13+/m0/s1
InChIKeyBYZQSRJHZWXYPX-BOURZNODSA-N
MW263.35 g/mol
LogP4.23
Rot. Bonds

About (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane

(3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane (PubChem CID 166767252) has the molecular formula C14H24F3N and a molecular weight of 263.35 g/mol. Its IUPAC name is (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane
PubChem CID166767252
Molecular FormulaC14H24F3N
Molecular Weight263.35 g/mol
Exact Mass263.19
IUPAC Name(3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)[C@@H]1C[C@@]2(C(F)(F)F)CC2N1C(C)(C)C
InChIInChI=1S/C14H24F3N/c1-11(2,3)9-7-13(14(15,16)17)8-10(13)18(9)12(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10?,13+/m0/s1
InChIKeyBYZQSRJHZWXYPX-BOURZNODSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-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 (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane (CID 166767252) is (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane is CC(C)(C)[C@@H]1C[C@@]2(C(F)(F)F)CC2N1C(C)(C)C.
What is the InChIKey of (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane?
The InChIKey is BYZQSRJHZWXYPX-BOURZNODSA-N. The full InChI is InChI=1S/C14H24F3N/c1-11(2,3)9-7-13(14(15,16)17)8-10(13)18(9)12(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10?,13+/m0/s1.
What are the key properties of (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane?
(3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane has a molecular weight of 263.35 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2,3-ditert-butyl-5-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 166767252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).