1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride

C16H20ClF3N2O2 — CID 119636082

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCl.O=C(COc1cccc(C(F)(F)F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H19F3N2O2.ClH/c17-16(18,19)11-2-1-3-14(8-11)23-10-15(22)21-7-6-12-4-5-13(9-21)20-12;/h1-3,8,12-13,20H,4-7,9-10H2;1H
InChIKeyOASSGCVOERXOOS-UHFFFAOYSA-N
MW364.80 g/mol
LogP2.86
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride (PubChem CID 119636082) has the molecular formula C16H20ClF3N2O2 and a molecular weight of 364.80 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
PubChem CID119636082
Molecular FormulaC16H20ClF3N2O2
Molecular Weight364.80 g/mol
Exact Mass364.12
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCl.O=C(COc1cccc(C(F)(F)F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H19F3N2O2.ClH/c17-16(18,19)11-2-1-3-14(8-11)23-10-15(22)21-7-6-12-4-5-13(9-21)20-12;/h1-3,8,12-13,20H,4-7,9-10H2;1H
InChIKeyOASSGCVOERXOOS-UHFFFAOYSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride with MolForge

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone
CID 119639193
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 119395870
3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755791
1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 97077570
N-(2-aminoethyl)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480106
1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 99878400
1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121017876
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
CID 119635472
1-(4-pyrimidin-4-yloxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121162129
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119636698
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride (CID 119636082) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride is Cl.O=C(COc1cccc(C(F)(F)F)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The InChIKey is OASSGCVOERXOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2.ClH/c17-16(18,19)11-2-1-3-14(8-11)23-10-15(22)21-7-6-12-4-5-13(9-21)20-12;/h1-3,8,12-13,20H,4-7,9-10H2;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride has a molecular weight of 364.80 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 119636082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).