2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile

C13H14FN3O — CID 63669542

IUPAC2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
SMILESCC(=O)N1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C13H14FN3O/c1-10(18)16-4-6-17(7-5-16)13-3-2-12(14)8-11(13)9-15/h2-3,8H,4-7H2,1H3
InChIKeyHXWLHDDLFQUZKX-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.37
Rot. Bonds1

About 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile

2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile (PubChem CID 63669542) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
PubChem CID63669542
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
SMILESCC(=O)N1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C13H14FN3O/c1-10(18)16-4-6-17(7-5-16)13-3-2-12(14)8-11(13)9-15/h2-3,8H,4-7H2,1H3
InChIKeyHXWLHDDLFQUZKX-UHFFFAOYSA-N
XLogP1.37
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102
5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile
CID 71996595
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 84596123
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
CID 133322435
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile
CID 175744294

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile (CID 63669542) is 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile is CC(=O)N1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile?
The InChIKey is HXWLHDDLFQUZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-10(18)16-4-6-17(7-5-16)13-3-2-12(14)8-11(13)9-15/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile?
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 63669542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).