3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile

C19H18FN3O — CID 113080931

IUPAC3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H18FN3O/c20-17-6-4-15(5-7-17)13-19(24)23-10-8-22(9-11-23)18-3-1-2-16(12-18)14-21/h1-7,12H,8-11,13H2
InChIKeyYFQNTQBPWBPWMK-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.59
Rot. Bonds3

About 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile

3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 113080931) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID113080931
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H18FN3O/c20-17-6-4-15(5-7-17)13-19(24)23-10-8-22(9-11-23)18-3-1-2-16(12-18)14-21/h1-7,12H,8-11,13H2
InChIKeyYFQNTQBPWBPWMK-UHFFFAOYSA-N
XLogP2.59
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile (CID 113080931) is 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile is N#Cc1cccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is YFQNTQBPWBPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c20-17-6-4-15(5-7-17)13-19(24)23-10-8-22(9-11-23)18-3-1-2-16(12-18)14-21/h1-7,12H,8-11,13H2.
What are the key properties of 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 323.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 113080931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).