[2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite

C19H21BrClFN2O2 — CID 142187551

IUPAC[2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite
SMILESCOc1cc(C(C)N2CCN(c3ccc(Br)c(OCl)c3)CC2)ccc1F
InChIInChI=1S/C19H21BrClFN2O2/c1-13(14-3-6-17(22)19(11-14)25-2)23-7-9-24(10-8-23)15-4-5-16(20)18(12-15)26-21/h3-6,11-13H,7-10H2,1-2H3
InChIKeyINHHYSSZGNWHGO-UHFFFAOYSA-N
MW443.74 g/mol
LogP5.01
Rot. Bonds5

About [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite

[2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite (PubChem CID 142187551) has the molecular formula C19H21BrClFN2O2 and a molecular weight of 443.74 g/mol. Its IUPAC name is [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite.

Molecular Properties

Compound Name[2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite
PubChem CID142187551
Molecular FormulaC19H21BrClFN2O2
Molecular Weight443.74 g/mol
Exact Mass442.05
IUPAC Name[2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite
SMILESCOc1cc(C(C)N2CCN(c3ccc(Br)c(OCl)c3)CC2)ccc1F
InChIInChI=1S/C19H21BrClFN2O2/c1-13(14-3-6-17(22)19(11-14)25-2)23-7-9-24(10-8-23)15-4-5-16(20)18(12-15)26-21/h3-6,11-13H,7-10H2,1-2H3
InChIKeyINHHYSSZGNWHGO-UHFFFAOYSA-N
XLogP5.01
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite?
The IUPAC name of [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite (CID 142187551) is [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite.
What is the SMILES notation for [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite?
The canonical SMILES for [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite is COc1cc(C(C)N2CCN(c3ccc(Br)c(OCl)c3)CC2)ccc1F.
What is the InChIKey of [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite?
The InChIKey is INHHYSSZGNWHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClFN2O2/c1-13(14-3-6-17(22)19(11-14)25-2)23-7-9-24(10-8-23)15-4-5-16(20)18(12-15)26-21/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite?
[2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite has a molecular weight of 443.74 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite is sourced from PubChem (CID 142187551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).