4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile

C20H19BrFN3O2 — CID 18111009

IUPAC4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C20H19BrFN3O2/c21-18-11-17(22)5-6-19(18)27-14-20(26)25-9-7-24(8-10-25)13-16-3-1-15(12-23)2-4-16/h1-6,11H,7-10,13-14H2
InChIKeyARZMIRKDAARONF-UHFFFAOYSA-N
MW432.29 g/mol
LogP3.18
Rot. Bonds5

About 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 18111009) has the molecular formula C20H19BrFN3O2 and a molecular weight of 432.29 g/mol. Its IUPAC name is 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID18111009
Molecular FormulaC20H19BrFN3O2
Molecular Weight432.29 g/mol
Exact Mass431.06
IUPAC Name4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C20H19BrFN3O2/c21-18-11-17(22)5-6-19(18)27-14-20(26)25-9-7-24(8-10-25)13-16-3-1-15(12-23)2-4-16/h1-6,11H,7-10,13-14H2
InChIKeyARZMIRKDAARONF-UHFFFAOYSA-N
XLogP3.18
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 32769707
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278246
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile (CID 18111009) is 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1.
What is the InChIKey of 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ARZMIRKDAARONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O2/c21-18-11-17(22)5-6-19(18)27-14-20(26)25-9-7-24(8-10-25)13-16-3-1-15(12-23)2-4-16/h1-6,11H,7-10,13-14H2.
What are the key properties of 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 432.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18111009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).