2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone

C19H21BrFN2O2+ — CID 7028182

IUPAC2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20BrFN2O2/c20-16-3-7-18(8-4-16)25-14-19(24)23-11-9-22(10-12-23)13-15-1-5-17(21)6-2-15/h1-8H,9-14H2/p+1
InChIKeyAFOCUEDGOJJEOV-UHFFFAOYSA-O
MW408.29 g/mol
LogP1.89
Rot. Bonds5

About 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone

2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7028182) has the molecular formula C19H21BrFN2O2+ and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID7028182
Molecular FormulaC19H21BrFN2O2+
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H20BrFN2O2/c20-16-3-7-18(8-4-16)25-14-19(24)23-11-9-22(10-12-23)13-15-1-5-17(21)6-2-15/h1-8H,9-14H2/p+1
InChIKeyAFOCUEDGOJJEOV-UHFFFAOYSA-O
XLogP1.89
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 6981564
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone
CID 7320038
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone (CID 7028182) is 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone is O=C(COc1ccc(Br)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is AFOCUEDGOJJEOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrFN2O2/c20-16-3-7-18(8-4-16)25-14-19(24)23-11-9-22(10-12-23)13-15-1-5-17(21)6-2-15/h1-8H,9-14H2/p+1.
What are the key properties of 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone?
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 408.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7028182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).