1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine

C16H17BrFN3 — CID 107079265

IUPAC1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(c3ccc(CBr)cn3)CC2)cc1
InChIInChI=1S/C16H17BrFN3/c17-11-13-1-6-16(19-12-13)21-9-7-20(8-10-21)15-4-2-14(18)3-5-15/h1-6,12H,7-11H2
InChIKeyQPSBPLCMZZXYGI-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.44
Rot. Bonds3

About 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine

1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine (PubChem CID 107079265) has the molecular formula C16H17BrFN3 and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine
PubChem CID107079265
Molecular FormulaC16H17BrFN3
Molecular Weight350.24 g/mol
Exact Mass349.06
IUPAC Name1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(c3ccc(CBr)cn3)CC2)cc1
InChIInChI=1S/C16H17BrFN3/c17-11-13-1-6-16(19-12-13)21-9-7-20(8-10-21)15-4-2-14(18)3-5-15/h1-6,12H,7-11H2
InChIKeyQPSBPLCMZZXYGI-UHFFFAOYSA-N
XLogP3.44
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(bromomethyl)-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079304
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane
CID 70729491
1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine
CID 107079127
4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117915
1-(5-bromo-4-methyl-2-pyridinyl)-4-(4-fluorophenyl)piperazine
CID 115773799
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155580
N-[(4-fluorophenyl)methyl]-6-morpholin-4-ylpyridin-3-amine
CID 43724722
[6-(azepan-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109159681
6-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]pyridin-3-amine
CID 155021554
2-[4-(bromomethyl)piperidin-1-yl]-5-fluoropyridine
CID 80668710
[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109154708

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine (CID 107079265) is 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine is Fc1ccc(N2CCN(c3ccc(CBr)cn3)CC2)cc1.
What is the InChIKey of 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is QPSBPLCMZZXYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3/c17-11-13-1-6-16(19-12-13)21-9-7-20(8-10-21)15-4-2-14(18)3-5-15/h1-6,12H,7-11H2.
What are the key properties of 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine?
1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 350.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 107079265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).