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

C15H19BrClF3N2 — CID 120842093

IUPAC3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.FC(F)(F)c1cc(Br)ccc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C15H18BrF3N2.ClH/c16-11-2-1-10(14(7-11)15(17,18)19)8-21-6-5-12-3-4-13(9-21)20-12;/h1-2,7,12-13,20H,3-6,8-9H2;1H
InChIKeyWLGMWQMIZZJOTI-UHFFFAOYSA-N
MW399.68 g/mol
LogP4.22
Rot. Bonds2

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

3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120842093) has the molecular formula C15H19BrClF3N2 and a molecular weight of 399.68 g/mol. Its IUPAC name is 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120842093
Molecular FormulaC15H19BrClF3N2
Molecular Weight399.68 g/mol
Exact Mass398.04
IUPAC Name3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.FC(F)(F)c1cc(Br)ccc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C15H18BrF3N2.ClH/c16-11-2-1-10(14(7-11)15(17,18)19)8-21-6-5-12-3-4-13(9-21)20-12;/h1-2,7,12-13,20H,3-6,8-9H2;1H
InChIKeyWLGMWQMIZZJOTI-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927360
3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 120842020
[1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836748
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
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-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927627
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927353
3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120842158
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
CID 115313739

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120842093) is 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.FC(F)(F)c1cc(Br)ccc1CN1CCC2CCC(C1)N2.
What is the InChIKey of 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is WLGMWQMIZZJOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2.ClH/c16-11-2-1-10(14(7-11)15(17,18)19)8-21-6-5-12-3-4-13(9-21)20-12;/h1-2,7,12-13,20H,3-6,8-9H2;1H.
What are the key properties of 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 399.68 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120842093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).