1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone

C17H22FNO — CID 171948121

IUPAC1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C17H22FNO/c1-11-7-14(18)6-5-12(11)10-17(20)13-8-15-3-2-4-16(9-13)19-15/h5-7,13,15-16,19H,2-4,8-10H2,1H3
InChIKeyWHGAMXOAMUBZEZ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.17
Rot. Bonds3

About 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone

1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone (PubChem CID 171948121) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
PubChem CID171948121
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C17H22FNO/c1-11-7-14(18)6-5-12(11)10-17(20)13-8-15-3-2-4-16(9-13)19-15/h5-7,13,15-16,19H,2-4,8-10H2,1H3
InChIKeyWHGAMXOAMUBZEZ-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopropyl-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347164
2-(4-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948128
2-(4-fluoro-2-methylphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 114347355
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944857
1-(8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 171940818
1-(3-ethylcyclopentyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347257
2-(4-fluoro-2-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171948131
(4-fluoro-2-methylphenyl)methyl cyclobutanecarboxylate
CID 151248116
2-(5-fluoro-2-methylphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171948152
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 115812569
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612

Frequently Asked Questions

What is the IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone (CID 171948121) is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone is Cc1cc(F)ccc1CC(=O)C1CC2CCCC(C1)N2.
What is the InChIKey of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
The InChIKey is WHGAMXOAMUBZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-11-7-14(18)6-5-12(11)10-17(20)13-8-15-3-2-4-16(9-13)19-15/h5-7,13,15-16,19H,2-4,8-10H2,1H3.
What are the key properties of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone?
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone has a molecular weight of 275.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 171948121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).