3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C15H19Cl2F3N2 — CID 120842158

IUPAC3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.FC(F)(F)c1cc(Cl)cc(CN2CCC3CCC(C2)N3)c1
InChIInChI=1S/C15H18ClF3N2.ClH/c16-12-6-10(5-11(7-12)15(17,18)19)8-21-4-3-13-1-2-14(9-21)20-13;/h5-7,13-14,20H,1-4,8-9H2;1H
InChIKeyHWUKUILHTAIUPW-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.11
Rot. Bonds2

About 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120842158) has the molecular formula C15H19Cl2F3N2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120842158
Molecular FormulaC15H19Cl2F3N2
Molecular Weight355.23 g/mol
Exact Mass354.09
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.FC(F)(F)c1cc(Cl)cc(CN2CCC3CCC(C2)N3)c1
InChIInChI=1S/C15H18ClF3N2.ClH/c16-12-6-10(5-11(7-12)15(17,18)19)8-21-4-3-13-1-2-14(9-21)20-13;/h5-7,13-14,20H,1-4,8-9H2;1H
InChIKeyHWUKUILHTAIUPW-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride with MolForge

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Related Compounds

3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 120834544
1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838209
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 120842020
(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 99823948
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
CID 99829139
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
3-[(4-chloro-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314484

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120842158) is 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.FC(F)(F)c1cc(Cl)cc(CN2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is HWUKUILHTAIUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2.ClH/c16-12-6-10(5-11(7-12)15(17,18)19)8-21-4-3-13-1-2-14(9-21)20-13;/h5-7,13-14,20H,1-4,8-9H2;1H.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 355.23 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120842158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).