1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone

C13H14BrF2NO — CID 80662068

IUPAC1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCC(Br)CC1
InChIInChI=1S/C13H14BrF2NO/c14-10-3-5-17(6-4-10)13(18)7-9-1-2-11(15)8-12(9)16/h1-2,8,10H,3-7H2
InChIKeyHDUANLIVLPHWQJ-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.89
Rot. Bonds2

About 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone

1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone (PubChem CID 80662068) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
PubChem CID80662068
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCC(Br)CC1
InChIInChI=1S/C13H14BrF2NO/c14-10-3-5-17(6-4-10)13(18)7-9-1-2-11(15)8-12(9)16/h1-2,8,10H,3-7H2
InChIKeyHDUANLIVLPHWQJ-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 102962097
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
2-(2,4-difluorophenyl)-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 86284380
2-(2,4-difluorophenyl)-1-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 97051443
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120816781
1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
CID 133114383
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632904
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 57442687
(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135117138
1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 155800879
1-[2-(2,5-difluorophenyl)acetyl]piperidine-4-carboxamide
CID 119138730

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone?
The IUPAC name of 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone (CID 80662068) is 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)cc1F)N1CCC(Br)CC1.
What is the InChIKey of 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone?
The InChIKey is HDUANLIVLPHWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-10-3-5-17(6-4-10)13(18)7-9-1-2-11(15)8-12(9)16/h1-2,8,10H,3-7H2.
What are the key properties of 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone?
1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone has a molecular weight of 318.16 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 80662068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).