2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline

C12H14BrFN2 — CID 66112490

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1N1CC2CCC1C2
InChIInChI=1S/C12H14BrFN2/c13-9-4-11(15)12(5-10(9)14)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,15H2
InChIKeyRFIQKOXKEHCZDR-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.16
Rot. Bonds1

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline

2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline (PubChem CID 66112490) has the molecular formula C12H14BrFN2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline
PubChem CID66112490
Molecular FormulaC12H14BrFN2
Molecular Weight285.16 g/mol
Exact Mass284.03
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1N1CC2CCC1C2
InChIInChI=1S/C12H14BrFN2/c13-9-4-11(15)12(5-10(9)14)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,15H2
InChIKeyRFIQKOXKEHCZDR-UHFFFAOYSA-N
XLogP3.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline 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 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline (CID 66112490) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline is Nc1cc(Br)c(F)cc1N1CC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline?
The InChIKey is RFIQKOXKEHCZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2/c13-9-4-11(15)12(5-10(9)14)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,15H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline has a molecular weight of 285.16 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline is sourced from PubChem (CID 66112490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).