4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane

C11H12BrN — CID 115042451

IUPAC4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane
SMILESBrc1ccc(C23CNC(C2)C3)cc1
InChIInChI=1S/C11H12BrN/c12-9-3-1-8(2-4-9)11-5-10(6-11)13-7-11/h1-4,10,13H,5-7H2
InChIKeyOAEBBORNMCZCGO-UHFFFAOYSA-N
MW238.13 g/mol
LogP2.45
Rot. Bonds1

About 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane

4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane (PubChem CID 115042451) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane
PubChem CID115042451
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane
SMILESBrc1ccc(C23CNC(C2)C3)cc1
InChIInChI=1S/C11H12BrN/c12-9-3-1-8(2-4-9)11-5-10(6-11)13-7-11/h1-4,10,13H,5-7H2
InChIKeyOAEBBORNMCZCGO-UHFFFAOYSA-N
XLogP2.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane (CID 115042451) is 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane is Brc1ccc(C23CNC(C2)C3)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane?
The InChIKey is OAEBBORNMCZCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c12-9-3-1-8(2-4-9)11-5-10(6-11)13-7-11/h1-4,10,13H,5-7H2.
What are the key properties of 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane?
4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane has a molecular weight of 238.13 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 115042451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).