5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane

C12H14BrN — CID 115068373

IUPAC5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane
SMILESBrc1ccc(C23CCNC(C2)C3)cc1
InChIInChI=1S/C12H14BrN/c13-10-3-1-9(2-4-10)12-5-6-14-11(7-12)8-12/h1-4,11,14H,5-8H2
InChIKeyPMLPOKZFIZXSDH-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.84
Rot. Bonds1

About 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane

5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane (PubChem CID 115068373) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane
PubChem CID115068373
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane
SMILESBrc1ccc(C23CCNC(C2)C3)cc1
InChIInChI=1S/C12H14BrN/c13-10-3-1-9(2-4-10)12-5-6-14-11(7-12)8-12/h1-4,11,14H,5-8H2
InChIKeyPMLPOKZFIZXSDH-UHFFFAOYSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane?
The IUPAC name of 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane (CID 115068373) is 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane?
The canonical SMILES for 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane is Brc1ccc(C23CCNC(C2)C3)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane?
The InChIKey is PMLPOKZFIZXSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-10-3-1-9(2-4-10)12-5-6-14-11(7-12)8-12/h1-4,11,14H,5-8H2.
What are the key properties of 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane?
5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane has a molecular weight of 252.15 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 115068373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).