4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile

C19H17BrFN3O2 — CID 133282766

IUPAC4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c(F)c1
InChIInChI=1S/C19H17BrFN3O2/c20-15-2-4-16(5-3-15)26-13-19(25)24-9-7-23(8-10-24)18-6-1-14(12-22)11-17(18)21/h1-6,11H,7-10,13H2
InChIKeyGQBUTSVWRCFMDL-UHFFFAOYSA-N
MW418.27 g/mol
LogP3.19
Rot. Bonds4

About 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 133282766) has the molecular formula C19H17BrFN3O2 and a molecular weight of 418.27 g/mol. Its IUPAC name is 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID133282766
Molecular FormulaC19H17BrFN3O2
Molecular Weight418.27 g/mol
Exact Mass417.05
IUPAC Name4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c(F)c1
InChIInChI=1S/C19H17BrFN3O2/c20-15-2-4-16(5-3-15)26-13-19(25)24-9-7-23(8-10-24)18-6-1-14(12-22)11-17(18)21/h1-6,11H,7-10,13H2
InChIKeyGQBUTSVWRCFMDL-UHFFFAOYSA-N
XLogP3.19
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
CID 133322435
4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 32657301
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
CID 136524898
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083
3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279741
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 133282766) is 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c(F)c1.
What is the InChIKey of 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is GQBUTSVWRCFMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O2/c20-15-2-4-16(5-3-15)26-13-19(25)24-9-7-23(8-10-24)18-6-1-14(12-22)11-17(18)21/h1-6,11H,7-10,13H2.
What are the key properties of 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 418.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 133282766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).