2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone

C13H13BrF3NO — CID 176516464

IUPAC2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(Cc1cc(Br)ccc1F)N1CCC(F)(F)CC1
InChIInChI=1S/C13H13BrF3NO/c14-10-1-2-11(15)9(7-10)8-12(19)18-5-3-13(16,17)4-6-18/h1-2,7H,3-6,8H2
InChIKeyJORCPRRJQQXEHK-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.39
Rot. Bonds2

About 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone

2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 176516464) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone
PubChem CID176516464
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(Cc1cc(Br)ccc1F)N1CCC(F)(F)CC1
InChIInChI=1S/C13H13BrF3NO/c14-10-1-2-11(15)9(7-10)8-12(19)18-5-3-13(16,17)4-6-18/h1-2,7H,3-6,8H2
InChIKeyJORCPRRJQQXEHK-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4,4-difluoropiperidin-1-yl)-2-(3-ethenyl-4-fluorophenyl)ethanone
CID 176516102
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
CID 110774438
1-[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079541
N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 115171586
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
2-(5-bromo-2-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066408
2-(2,5-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119401623
4-bromo-2-[[1-(1-bromoethyl)cyclopropyl]methyl]-1-fluorobenzene
CID 106798566
2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534855

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone (CID 176516464) is 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone is O=C(Cc1cc(Br)ccc1F)N1CCC(F)(F)CC1.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone?
The InChIKey is JORCPRRJQQXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-10-1-2-11(15)9(7-10)8-12(19)18-5-3-13(16,17)4-6-18/h1-2,7H,3-6,8H2.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone?
2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 336.15 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-1-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 176516464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).