2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile

C19H17BrFN3O2 — CID 133322435

IUPAC2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H17BrFN3O2/c20-15-1-4-17(5-2-15)26-13-19(25)24-9-7-23(8-10-24)18-6-3-16(21)11-14(18)12-22/h1-6,11H,7-10,13H2
InChIKeyWTUMDAAPRRNTQC-UHFFFAOYSA-N
MW418.27 g/mol
LogP3.19
Rot. Bonds4

About 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile

2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile (PubChem CID 133322435) has the molecular formula C19H17BrFN3O2 and a molecular weight of 418.27 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
PubChem CID133322435
Molecular FormulaC19H17BrFN3O2
Molecular Weight418.27 g/mol
Exact Mass417.05
IUPAC Name2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H17BrFN3O2/c20-15-1-4-17(5-2-15)26-13-19(25)24-9-7-23(8-10-24)18-6-3-16(21)11-14(18)12-22/h1-6,11H,7-10,13H2
InChIKeyWTUMDAAPRRNTQC-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

4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 32657301
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279741
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
2-(4-bromophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 38046701

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile (CID 133322435) is 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N1CCN(C(=O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile?
The InChIKey is WTUMDAAPRRNTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O2/c20-15-1-4-17(5-2-15)26-13-19(25)24-9-7-23(8-10-24)18-6-3-16(21)11-14(18)12-22/h1-6,11H,7-10,13H2.
What are the key properties of 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile?
2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-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 2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 133322435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).