2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone

C13H14BrF2NO — CID 121409675

IUPAC2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCC(F)(F)C1
InChIInChI=1S/C13H14BrF2NO/c14-11-4-2-10(3-5-11)8-12(18)17-7-1-6-13(15,16)9-17/h2-5H,1,6-9H2
InChIKeyQJKULANSOVDGHS-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.25
Rot. Bonds2

About 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone

2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone (PubChem CID 121409675) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
PubChem CID121409675
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCC(F)(F)C1
InChIInChI=1S/C13H14BrF2NO/c14-11-4-2-10(3-5-11)8-12(18)17-7-1-6-13(15,16)9-17/h2-5H,1,6-9H2
InChIKeyQJKULANSOVDGHS-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-3-pyridinyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
CID 169488552
3-amino-1-[2-(4-bromophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107323700
1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982759
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416494
2-(4-bromophenyl)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739668
1-(4-bromo-3,3-dimethylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 112747391
1-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110817436
2-(4-bromophenyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 875891
2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534855
2-(4-bromophenyl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186980

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone (CID 121409675) is 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone is O=C(Cc1ccc(Br)cc1)N1CCCC(F)(F)C1.
What is the InChIKey of 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone?
The InChIKey is QJKULANSOVDGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-11-4-2-10(3-5-11)8-12(18)17-7-1-6-13(15,16)9-17/h2-5H,1,6-9H2.
What are the key properties of 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone?
2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone has a molecular weight of 318.16 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(3,3-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 121409675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).