2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine

C13H17BrFN3 — CID 116735363

IUPAC2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NC1CN2CCC1CC2
InChIInChI=1S/C13H17BrFN3/c14-9-5-12(11(16)6-10(9)15)17-13-7-18-3-1-8(13)2-4-18/h5-6,8,13,17H,1-4,7,16H2
InChIKeyKNABIOABCMZWEN-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.68
Rot. Bonds2

About 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine

2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine (PubChem CID 116735363) has the molecular formula C13H17BrFN3 and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine
PubChem CID116735363
Molecular FormulaC13H17BrFN3
Molecular Weight314.20 g/mol
Exact Mass313.06
IUPAC Name2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NC1CN2CCC1CC2
InChIInChI=1S/C13H17BrFN3/c14-9-5-12(11(16)6-10(9)15)17-13-7-18-3-1-8(13)2-4-18/h5-6,8,13,17H,1-4,7,16H2
InChIKeyKNABIOABCMZWEN-UHFFFAOYSA-N
XLogP2.68
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine (CID 116735363) is 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine is Nc1cc(F)c(Br)cc1NC1CN2CCC1CC2.
What is the InChIKey of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine?
The InChIKey is KNABIOABCMZWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3/c14-9-5-12(11(16)6-10(9)15)17-13-7-18-3-1-8(13)2-4-18/h5-6,8,13,17H,1-4,7,16H2.
What are the key properties of 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine?
2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine has a molecular weight of 314.20 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116735363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).