1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone

C16H19F2NO — CID 133114383

IUPAC1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1C[C@H]2CCC[C@@H](C2)C1
InChIInChI=1S/C16H19F2NO/c17-14-5-4-13(15(18)8-14)7-16(20)19-9-11-2-1-3-12(6-11)10-19/h4-5,8,11-12H,1-3,6-7,9-10H2/t11-,12-/m0/s1
InChIKeyJOTMQBFMTPBJLG-RYUDHWBXSA-N
MW279.33 g/mol
LogP3.16
Rot. Bonds2

About 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone

1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone (PubChem CID 133114383) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
PubChem CID133114383
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1C[C@H]2CCC[C@@H](C2)C1
InChIInChI=1S/C16H19F2NO/c17-14-5-4-13(15(18)8-14)7-16(20)19-9-11-2-1-3-12(6-11)10-19/h4-5,8,11-12H,1-3,6-7,9-10H2/t11-,12-/m0/s1
InChIKeyJOTMQBFMTPBJLG-RYUDHWBXSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone with MolForge

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Related Compounds

2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 80662068
2-(2,4-difluorophenyl)-1-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 97051443
2-(2,4-difluorophenyl)-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 86284380
1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 102962097
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 57442687
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 136555273
2-(2,4-difluorophenyl)-1-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 119074556
2-(2,4-difluorophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255916
(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135117138

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone?
The IUPAC name of 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone (CID 133114383) is 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)cc1F)N1C[C@H]2CCC[C@@H](C2)C1.
What is the InChIKey of 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone?
The InChIKey is JOTMQBFMTPBJLG-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19F2NO/c17-14-5-4-13(15(18)8-14)7-16(20)19-9-11-2-1-3-12(6-11)10-19/h4-5,8,11-12H,1-3,6-7,9-10H2/t11-,12-/m0/s1.
What are the key properties of 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone?
1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone has a molecular weight of 279.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 133114383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).