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

C15H19BrClF3N2O — CID 120843988

IUPAC9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(CN2C3CCNCC2CC3)cc1Br
InChIInChI=1S/C15H18BrF3N2O.ClH/c16-13-7-10(1-4-14(13)22-15(17,18)19)9-21-11-2-3-12(21)8-20-6-5-11;/h1,4,7,11-12,20H,2-3,5-6,8-9H2;1H
InChIKeyNBZXJZRGDGRIPE-UHFFFAOYSA-N
MW415.68 g/mol
LogP4.10
Rot. Bonds3

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

9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120843988) has the molecular formula C15H19BrClF3N2O and a molecular weight of 415.68 g/mol. Its IUPAC name is 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120843988
Molecular FormulaC15H19BrClF3N2O
Molecular Weight415.68 g/mol
Exact Mass414.03
IUPAC Name9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(CN2C3CCNCC2CC3)cc1Br
InChIInChI=1S/C15H18BrF3N2O.ClH/c16-13-7-10(1-4-14(13)22-15(17,18)19)9-21-11-2-3-12(21)8-20-6-5-11;/h1,4,7,11-12,20H,2-3,5-6,8-9H2;1H
InChIKeyNBZXJZRGDGRIPE-UHFFFAOYSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride with MolForge

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Related Compounds

(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838215
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908185
9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843930
N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 107335985
1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036320
9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120966790
9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843894
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
3-[3-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621760
(1R,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
CID 98049755
[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120843794

Frequently Asked Questions

What is the IUPAC name of 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120843988) is 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.FC(F)(F)Oc1ccc(CN2C3CCNCC2CC3)cc1Br.
What is the InChIKey of 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is NBZXJZRGDGRIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O.ClH/c16-13-7-10(1-4-14(13)22-15(17,18)19)9-21-11-2-3-12(21)8-20-6-5-11;/h1,4,7,11-12,20H,2-3,5-6,8-9H2;1H.
What are the key properties of 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 415.68 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120843988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).