3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one

C16H22BrFN2O — CID 103777824

IUPAC3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
SMILESCC(NCCC(=O)N1CCCCC1)c1ccc(F)cc1Br
InChIInChI=1S/C16H22BrFN2O/c1-12(14-6-5-13(18)11-15(14)17)19-8-7-16(21)20-9-3-2-4-10-20/h5-6,11-12,19H,2-4,7-10H2,1H3
InChIKeyPMNFASKJDZYQOZ-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.64
Rot. Bonds5

About 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one

3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one (PubChem CID 103777824) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
PubChem CID103777824
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
SMILESCC(NCCC(=O)N1CCCCC1)c1ccc(F)cc1Br
InChIInChI=1S/C16H22BrFN2O/c1-12(14-6-5-13(18)11-15(14)17)19-8-7-16(21)20-9-3-2-4-10-20/h5-6,11-12,19H,2-4,7-10H2,1H3
InChIKeyPMNFASKJDZYQOZ-UHFFFAOYSA-N
XLogP3.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380
2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568
3-[1-(2,3-difluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 103915795
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 114068412
3-[1-(2,4-dihydroxyphenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43203461
3-[1-(2-methylphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 115707228
N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 51118035
3-[1-(3,4-dimethylphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 115710053
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 103777846
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-tert-butylacetamide
CID 103776829
3-[1-(furan-3-yl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 112700173

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one (CID 103777824) is 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one is CC(NCCC(=O)N1CCCCC1)c1ccc(F)cc1Br.
What is the InChIKey of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is PMNFASKJDZYQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c1-12(14-6-5-13(18)11-15(14)17)19-8-7-16(21)20-9-3-2-4-10-20/h5-6,11-12,19H,2-4,7-10H2,1H3.
What are the key properties of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one?
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 357.27 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 103777824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).