1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone

C16H21BrFN3O — CID 168514162

IUPAC1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Br)c(N3CCCC3)cc2F)CC1
InChIInChI=1S/C16H21BrFN3O/c1-12(22)19-6-8-21(9-7-19)16-10-13(17)15(11-14(16)18)20-4-2-3-5-20/h10-11H,2-9H2,1H3
InChIKeyAORVTYXFRRNPIF-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.86
Rot. Bonds2

About 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone

1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 168514162) has the molecular formula C16H21BrFN3O and a molecular weight of 370.27 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
PubChem CID168514162
Molecular FormulaC16H21BrFN3O
Molecular Weight370.27 g/mol
Exact Mass369.09
IUPAC Name1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Br)c(N3CCCC3)cc2F)CC1
InChIInChI=1S/C16H21BrFN3O/c1-12(22)19-6-8-21(9-7-19)16-10-13(17)15(11-14(16)18)20-4-2-3-5-20/h10-11H,2-9H2,1H3
InChIKeyAORVTYXFRRNPIF-UHFFFAOYSA-N
XLogP2.86
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluorophenyl]-4-methylbenzenesulfonamide
CID 169371889
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 107259042
2-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168608844
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 146349741
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
3-[4-(4-acetylpiperazin-1-yl)-2-bromo-5-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558894
1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 540566
1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethanone
CID 775594
1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone
CID 55215680
1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
CID 62907807

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone (CID 168514162) is 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Br)c(N3CCCC3)cc2F)CC1.
What is the InChIKey of 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone?
The InChIKey is AORVTYXFRRNPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3O/c1-12(22)19-6-8-21(9-7-19)16-10-13(17)15(11-14(16)18)20-4-2-3-5-20/h10-11H,2-9H2,1H3.
What are the key properties of 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone?
1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 370.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 168514162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).