2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile

C18H16FN3O — CID 113080805

IUPAC2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H16FN3O/c19-16-7-5-14(6-8-16)18(23)22-11-9-21(10-12-22)17-4-2-1-3-15(17)13-20/h1-8H,9-12H2
InChIKeyORFQAOQSHYQPEV-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.66
Rot. Bonds2

About 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile

2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 113080805) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID113080805
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H16FN3O/c19-16-7-5-14(6-8-16)18(23)22-11-9-21(10-12-22)17-4-2-1-3-15(17)13-20/h1-8H,9-12H2
InChIKeyORFQAOQSHYQPEV-UHFFFAOYSA-N
XLogP2.66
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(1,3-dihydroisoindol-2-yl)benzoyl]piperazin-1-yl]benzonitrile
CID 141336856
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
(4-fluorophenyl)-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076086
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
4-(2-cyanophenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109233
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
CID 9415484

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile (CID 113080805) is 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is ORFQAOQSHYQPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-16-7-5-14(6-8-16)18(23)22-11-9-21(10-12-22)17-4-2-1-3-15(17)13-20/h1-8H,9-12H2.
What are the key properties of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile?
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 309.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 113080805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).