3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H19BrClFN2 — CID 119927360

IUPAC3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.Fc1ccc(CN2CCC3CCC(C2)N3)c(Br)c1
InChIInChI=1S/C14H18BrFN2.ClH/c15-14-7-11(16)2-1-10(14)8-18-6-5-12-3-4-13(9-18)17-12;/h1-2,7,12-13,17H,3-6,8-9H2;1H
InChIKeyTWTBQDWSTKOVSQ-UHFFFAOYSA-N
MW349.68 g/mol
LogP3.34
Rot. Bonds2

About 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119927360) has the molecular formula C14H19BrClFN2 and a molecular weight of 349.68 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119927360
Molecular FormulaC14H19BrClFN2
Molecular Weight349.68 g/mol
Exact Mass348.04
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.Fc1ccc(CN2CCC3CCC(C2)N3)c(Br)c1
InChIInChI=1S/C14H18BrFN2.ClH/c15-14-7-11(16)2-1-10(14)8-18-6-5-12-3-4-13(9-18)17-12;/h1-2,7,12-13,17H,3-6,8-9H2;1H
InChIKeyTWTBQDWSTKOVSQ-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927578
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985
1-[(2-bromo-4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 63458175
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927627
3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120842093
1-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388702
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927353
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 103898107
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119927360) is 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.Fc1ccc(CN2CCC3CCC(C2)N3)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is TWTBQDWSTKOVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2.ClH/c15-14-7-11(16)2-1-10(14)8-18-6-5-12-3-4-13(9-18)17-12;/h1-2,7,12-13,17H,3-6,8-9H2;1H.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 349.68 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119927360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).