1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine

C21H26BrFN2O — CID 170863606

IUPAC1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine
SMILESCN1CCN(CCCc2ccc(OCc3ccc(F)cc3)c(Br)c2)CC1
InChIInChI=1S/C21H26BrFN2O/c1-24-11-13-25(14-12-24)10-2-3-17-6-9-21(20(22)15-17)26-16-18-4-7-19(23)8-5-18/h4-9,15H,2-3,10-14,16H2,1H3
InChIKeyUBKIXTKQCBAYJX-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.35
Rot. Bonds7

About 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine

1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine (PubChem CID 170863606) has the molecular formula C21H26BrFN2O and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine
PubChem CID170863606
Molecular FormulaC21H26BrFN2O
Molecular Weight421.35 g/mol
Exact Mass420.12
IUPAC Name1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine
SMILESCN1CCN(CCCc2ccc(OCc3ccc(F)cc3)c(Br)c2)CC1
InChIInChI=1S/C21H26BrFN2O/c1-24-11-13-25(14-12-24)10-2-3-17-6-9-21(20(22)15-17)26-16-18-4-7-19(23)8-5-18/h4-9,15H,2-3,10-14,16H2,1H3
InChIKeyUBKIXTKQCBAYJX-UHFFFAOYSA-N
XLogP4.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine
CID 170864041
1-[3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863506
1-[3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863622
1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine
CID 170863402
1-[3-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine
CID 170863695
1-[3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863546
2-ethoxy-5-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 82071130
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
1-methyl-4-[3-(3-methyl-4-propoxyphenyl)propyl]piperazine
CID 170863858
1-[3-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863705
4-[3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]propyl]morpholine
CID 170870238
2-bromo-1-[(4-bromophenyl)methoxy]-4-fluorobenzene
CID 29278100

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine (CID 170863606) is 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine is CN1CCN(CCCc2ccc(OCc3ccc(F)cc3)c(Br)c2)CC1.
What is the InChIKey of 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine?
The InChIKey is UBKIXTKQCBAYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN2O/c1-24-11-13-25(14-12-24)10-2-3-17-6-9-21(20(22)15-17)26-16-18-4-7-19(23)8-5-18/h4-9,15H,2-3,10-14,16H2,1H3.
What are the key properties of 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine?
1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine has a molecular weight of 421.35 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine is sourced from PubChem (CID 170863606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).