1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine

C19H22BrFN2O2 — CID 3692726

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1cc(Br)c(CN2CCN(c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C19H22BrFN2O2/c1-24-18-11-14(15(20)12-19(18)25-2)13-22-7-9-23(10-8-22)17-6-4-3-5-16(17)21/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyBXIYCSZEGRRIRA-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.93
Rot. Bonds5

About 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine (PubChem CID 3692726) has the molecular formula C19H22BrFN2O2 and a molecular weight of 409.30 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
PubChem CID3692726
Molecular FormulaC19H22BrFN2O2
Molecular Weight409.30 g/mol
Exact Mass408.08
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1cc(Br)c(CN2CCN(c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C19H22BrFN2O2/c1-24-18-11-14(15(20)12-19(18)25-2)13-22-7-9-23(10-8-22)17-6-4-3-5-16(17)21/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyBXIYCSZEGRRIRA-UHFFFAOYSA-N
XLogP3.93
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine (CID 3692726) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine is COc1cc(Br)c(CN2CCN(c3ccccc3F)CC2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is BXIYCSZEGRRIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O2/c1-24-18-11-14(15(20)12-19(18)25-2)13-22-7-9-23(10-8-22)17-6-4-3-5-16(17)21/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 409.30 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 3692726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).