1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine

C13H18BrFN2 — CID 2838089

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H18BrFN2/c1-2-16-5-7-17(8-6-16)10-11-3-4-13(15)12(14)9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyBQGLDMSDUSRTHM-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.73
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine

1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine (PubChem CID 2838089) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine
PubChem CID2838089
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H18BrFN2/c1-2-16-5-7-17(8-6-16)10-11-3-4-13(15)12(14)9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyBQGLDMSDUSRTHM-UHFFFAOYSA-N
XLogP2.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine (CID 2838089) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine is CCN1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine?
The InChIKey is BQGLDMSDUSRTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-2-16-5-7-17(8-6-16)10-11-3-4-13(15)12(14)9-11/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine has a molecular weight of 301.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 2838089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).