2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

C15H18ClFN2O2 — CID 119634926

IUPAC2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESO=C(COc1ccc(F)cc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18ClFN2O2/c16-13-7-10(17)1-4-14(13)21-9-15(20)19-6-5-11-2-3-12(8-19)18-11/h1,4,7,11-12,18H,2-3,5-6,8-9H2
InChIKeyQUTNEGBAYURMAH-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.21
Rot. Bonds3

About 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (PubChem CID 119634926) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
PubChem CID119634926
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESO=C(COc1ccc(F)cc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18ClFN2O2/c16-13-7-10(17)1-4-14(13)21-9-15(20)19-6-5-11-2-3-12(8-19)18-11/h1,4,7,11-12,18H,2-3,5-6,8-9H2
InChIKeyQUTNEGBAYURMAH-UHFFFAOYSA-N
XLogP2.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone with MolForge

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997520
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
CID 119635472
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 136518795
2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
CID 124736122
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 119455158
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride
CID 119636794
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (CID 119634926) is 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is O=C(COc1ccc(F)cc1Cl)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The InChIKey is QUTNEGBAYURMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c16-13-7-10(17)1-4-14(13)21-9-15(20)19-6-5-11-2-3-12(8-19)18-11/h1,4,7,11-12,18H,2-3,5-6,8-9H2.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone has a molecular weight of 312.77 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is sourced from PubChem (CID 119634926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).