2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C13H16BrFN2O — CID 58778042

IUPAC2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCC(Br)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16BrFN2O/c1-10(14)13(18)17-8-6-16(7-9-17)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyMFDZEGPHQLMCKN-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.26
Rot. Bonds2

About 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 58778042) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID58778042
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCC(Br)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16BrFN2O/c1-10(14)13(18)17-8-6-16(7-9-17)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyMFDZEGPHQLMCKN-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55818342
3-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76925753
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 27195534
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 110884135
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 124545824

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 58778042) is 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is CC(Br)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is MFDZEGPHQLMCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-10(14)13(18)17-8-6-16(7-9-17)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 315.19 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58778042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).