1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine

C16H17BrFN3 — CID 1068009

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
SMILESFc1ccc(CN2CCN(c3ccccn3)CC2)cc1Br
InChIInChI=1S/C16H17BrFN3/c17-14-11-13(4-5-15(14)18)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2
InChIKeyFBYJZUQVZCDCKO-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.31
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine

1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine (PubChem CID 1068009) has the molecular formula C16H17BrFN3 and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
PubChem CID1068009
Molecular FormulaC16H17BrFN3
Molecular Weight350.24 g/mol
Exact Mass349.06
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
SMILESFc1ccc(CN2CCN(c3ccccn3)CC2)cc1Br
InChIInChI=1S/C16H17BrFN3/c17-14-11-13(4-5-15(14)18)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2
InChIKeyFBYJZUQVZCDCKO-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine (CID 1068009) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine is Fc1ccc(CN2CCN(c3ccccn3)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine?
The InChIKey is FBYJZUQVZCDCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3/c17-14-11-13(4-5-15(14)18)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine has a molecular weight of 350.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 1068009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).