[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine

C13H17BrClFN4 — CID 106765337

IUPAC[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
SMILESNNC(c1ccc(Br)c(Cl)c1F)C1CN2CCN1CC2
InChIInChI=1S/C13H17BrClFN4/c14-9-2-1-8(12(16)11(9)15)13(18-17)10-7-19-3-5-20(10)6-4-19/h1-2,10,13,18H,3-7,17H2
InChIKeyZWFQNNALLKHTCQ-UHFFFAOYSA-N
MW363.66 g/mol
LogP1.75
Rot. Bonds3

About [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine

[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine (PubChem CID 106765337) has the molecular formula C13H17BrClFN4 and a molecular weight of 363.66 g/mol. Its IUPAC name is [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine.

Molecular Properties

Compound Name[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
PubChem CID106765337
Molecular FormulaC13H17BrClFN4
Molecular Weight363.66 g/mol
Exact Mass362.03
IUPAC Name[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
SMILESNNC(c1ccc(Br)c(Cl)c1F)C1CN2CCN1CC2
InChIInChI=1S/C13H17BrClFN4/c14-9-2-1-8(12(16)11(9)15)13(18-17)10-7-19-3-5-20(10)6-4-19/h1-2,10,13,18H,3-7,17H2
InChIKeyZWFQNNALLKHTCQ-UHFFFAOYSA-N
XLogP1.75
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 106762792
[(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclopropyl)methyl]hydrazine
CID 107005915
[(3-bromofuran-2-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 105250113
[(4-bromo-3-chloro-2-fluorophenyl)-(4-propylmorpholin-2-yl)methyl]hydrazine
CID 106765331
[(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxolan-2-yl)methyl]hydrazine
CID 106765562
[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-dimethoxyphenyl)methyl]hydrazine
CID 105250112
[(2-cyclobutylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 105249907
[(4-bromo-3-chloro-2-fluorophenyl)-(5-chloro-2-fluorophenyl)methyl]hydrazine
CID 106765419
[1-benzothiophen-7-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 105249896
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-fluorophenyl)ethyl]hydrazine
CID 106765191
[1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105250081
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
CID 106762883

Frequently Asked Questions

What is the IUPAC name of [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine?
The IUPAC name of [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine (CID 106765337) is [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine.
What is the SMILES notation for [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine?
The canonical SMILES for [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine is NNC(c1ccc(Br)c(Cl)c1F)C1CN2CCN1CC2.
What is the InChIKey of [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine?
The InChIKey is ZWFQNNALLKHTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClFN4/c14-9-2-1-8(12(16)11(9)15)13(18-17)10-7-19-3-5-20(10)6-4-19/h1-2,10,13,18H,3-7,17H2.
What are the key properties of [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine?
[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine has a molecular weight of 363.66 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine is sourced from PubChem (CID 106765337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).