1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone

C14H16BrF2NO — CID 102962097

IUPAC1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
SMILESCC1CCN(C(=O)Cc2ccc(F)cc2F)CC1Br
InChIInChI=1S/C14H16BrF2NO/c1-9-4-5-18(8-12(9)15)14(19)6-10-2-3-11(16)7-13(10)17/h2-3,7,9,12H,4-6,8H2,1H3
InChIKeyJQMGPZLZOXELAV-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.14
Rot. Bonds2

About 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone

1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone (PubChem CID 102962097) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
PubChem CID102962097
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
SMILESCC1CCN(C(=O)Cc2ccc(F)cc2F)CC1Br
InChIInChI=1S/C14H16BrF2NO/c1-9-4-5-18(8-12(9)15)14(19)6-10-2-3-11(16)7-13(10)17/h2-3,7,9,12H,4-6,8H2,1H3
InChIKeyJQMGPZLZOXELAV-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.14
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-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 80662068
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102962015
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-(3-bromo-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 102962438
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 102783621
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
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone (CID 102962097) is 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone is CC1CCN(C(=O)Cc2ccc(F)cc2F)CC1Br.
What is the InChIKey of 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone?
The InChIKey is JQMGPZLZOXELAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c1-9-4-5-18(8-12(9)15)14(19)6-10-2-3-11(16)7-13(10)17/h2-3,7,9,12H,4-6,8H2,1H3.
What are the key properties of 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone?
1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone has a molecular weight of 332.19 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 102962097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).