2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline

C14H18BrFN2 — CID 114196247

IUPAC2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1N1CC2CCCC(C2)C1
InChIInChI=1S/C14H18BrFN2/c15-11-5-13(17)14(6-12(11)16)18-7-9-2-1-3-10(4-9)8-18/h5-6,9-10H,1-4,7-8,17H2
InChIKeyLUIATBICSLMCOO-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.80
Rot. Bonds1

About 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline

2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline (PubChem CID 114196247) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline.

Molecular Properties

Compound Name2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline
PubChem CID114196247
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1N1CC2CCCC(C2)C1
InChIInChI=1S/C14H18BrFN2/c15-11-5-13(17)14(6-12(11)16)18-7-9-2-1-3-10(4-9)8-18/h5-6,9-10H,1-4,7-8,17H2
InChIKeyLUIATBICSLMCOO-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline?
The IUPAC name of 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline (CID 114196247) is 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline.
What is the SMILES notation for 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline?
The canonical SMILES for 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline is Nc1cc(Br)c(F)cc1N1CC2CCCC(C2)C1.
What is the InChIKey of 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline?
The InChIKey is LUIATBICSLMCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c15-11-5-13(17)14(6-12(11)16)18-7-9-2-1-3-10(4-9)8-18/h5-6,9-10H,1-4,7-8,17H2.
What are the key properties of 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline?
2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline has a molecular weight of 313.21 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline is sourced from PubChem (CID 114196247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).