2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane

C9H11F2N — CID 170782328

IUPAC2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane
SMILESC#CC12CC(CN1CC(F)F)C2
InChIInChI=1S/C9H11F2N/c1-2-9-3-7(4-9)5-12(9)6-8(10)11/h1,7-8H,3-6H2
InChIKeyBAAHHUQWKWBTCU-UHFFFAOYSA-N
MW171.19 g/mol
LogP1.35
Rot. Bonds2

About 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane

2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane (PubChem CID 170782328) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane
PubChem CID170782328
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane
SMILESC#CC12CC(CN1CC(F)F)C2
InChIInChI=1S/C9H11F2N/c1-2-9-3-7(4-9)5-12(9)6-8(10)11/h1,7-8H,3-6H2
InChIKeyBAAHHUQWKWBTCU-UHFFFAOYSA-N
XLogP1.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane (CID 170782328) is 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane is C#CC12CC(CN1CC(F)F)C2.
What is the InChIKey of 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane?
The InChIKey is BAAHHUQWKWBTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N/c1-2-9-3-7(4-9)5-12(9)6-8(10)11/h1,7-8H,3-6H2.
What are the key properties of 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane?
2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane has a molecular weight of 171.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1-ethynyl-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 170782328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).