1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride

C15H19ClF2N2O — CID 119636794

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride
SMILESCl.O=C(Cc1cc(F)ccc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18F2N2O.ClH/c16-11-1-4-14(17)10(7-11)8-15(20)19-6-5-12-2-3-13(9-19)18-12;/h1,4,7,12-13,18H,2-3,5-6,8-9H2;1H
InChIKeyODUGXTSAIITTFK-UHFFFAOYSA-N
MW316.78 g/mol
LogP2.28
Rot. Bonds2

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride (PubChem CID 119636794) has the molecular formula C15H19ClF2N2O and a molecular weight of 316.78 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride
PubChem CID119636794
Molecular FormulaC15H19ClF2N2O
Molecular Weight316.78 g/mol
Exact Mass316.12
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride
SMILESCl.O=C(Cc1cc(F)ccc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18F2N2O.ClH/c16-11-1-4-14(17)10(7-11)8-15(20)19-6-5-12-2-3-13(9-19)18-12;/h1,4,7,12-13,18H,2-3,5-6,8-9H2;1H
InChIKeyODUGXTSAIITTFK-UHFFFAOYSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride with MolForge

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 84588705
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
2-(2,5-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119401623
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-dimethoxyphenyl)ethanone;hydrochloride
CID 119636908
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119634986
1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 176515261
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
2-(2,5-difluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490122
1-[2-(2,5-difluorophenyl)acetyl]piperidine-4-carboxamide
CID 119138730
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride (CID 119636794) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride is Cl.O=C(Cc1cc(F)ccc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride?
The InChIKey is ODUGXTSAIITTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O.ClH/c16-11-1-4-14(17)10(7-11)8-15(20)19-6-5-12-2-3-13(9-19)18-12;/h1,4,7,12-13,18H,2-3,5-6,8-9H2;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride has a molecular weight of 316.78 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119636794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).