1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine

C19H22BrFN2O — CID 1376983

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine
SMILESCCOc1ccccc1N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C19H22BrFN2O/c1-2-24-19-6-4-3-5-18(19)23-11-9-22(10-12-23)14-15-7-8-17(21)16(20)13-15/h3-8,13H,2,9-12,14H2,1H3
InChIKeyQXGZSDFXJBRIQJ-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.31
Rot. Bonds5

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine

1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine (PubChem CID 1376983) has the molecular formula C19H22BrFN2O and a molecular weight of 393.30 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine
PubChem CID1376983
Molecular FormulaC19H22BrFN2O
Molecular Weight393.30 g/mol
Exact Mass392.09
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine
SMILESCCOc1ccccc1N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C19H22BrFN2O/c1-2-24-19-6-4-3-5-18(19)23-11-9-22(10-12-23)14-15-7-8-17(21)16(20)13-15/h3-8,13H,2,9-12,14H2,1H3
InChIKeyQXGZSDFXJBRIQJ-UHFFFAOYSA-N
XLogP4.31
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.31
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-(2-ethoxyphenyl)piperazine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine (CID 1376983) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine is CCOc1ccccc1N1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine?
The InChIKey is QXGZSDFXJBRIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O/c1-2-24-19-6-4-3-5-18(19)23-11-9-22(10-12-23)14-15-7-8-17(21)16(20)13-15/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethoxyphenyl)piperazine has a molecular weight of 393.30 g/mol, XLogP of 4.31, 5 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-(2-ethoxyphenyl)piperazine is sourced from PubChem (CID 1376983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).