1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile

C13H14FN3O — CID 79086259

IUPAC1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile
SMILESCc1ccc(C(=O)N2CCNCC2C#N)cc1F
InChIInChI=1S/C13H14FN3O/c1-9-2-3-10(6-12(9)14)13(18)17-5-4-16-8-11(17)7-15/h2-3,6,11,16H,4-5,8H2,1H3
InChIKeyOWZDDSDCFFZXON-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.07
Rot. Bonds1

About 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile

1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile (PubChem CID 79086259) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile
PubChem CID79086259
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile
SMILESCc1ccc(C(=O)N2CCNCC2C#N)cc1F
InChIInChI=1S/C13H14FN3O/c1-9-2-3-10(6-12(9)14)13(18)17-5-4-16-8-11(17)7-15/h2-3,6,11,16H,4-5,8H2,1H3
InChIKeyOWZDDSDCFFZXON-UHFFFAOYSA-N
XLogP1.07
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79086554
1-(4-ethylbenzoyl)piperazine-2-carbonitrile
CID 79085258
1-(4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79085900
1-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazine-2-carbonitrile
CID 79086360
1-(quinoline-6-carbonyl)piperazine-2-carbonitrile
CID 79086471
1-(2-oxo-1,3-dihydroindole-6-carbonyl)piperazine-2-carbonitrile
CID 102711618
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile
CID 107015971
1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile
CID 79085482
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
(3-fluoro-4-methylphenyl)-pyrrolidin-3-ylmethanone
CID 107129727
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile?
The IUPAC name of 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile (CID 79086259) is 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile is Cc1ccc(C(=O)N2CCNCC2C#N)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile?
The InChIKey is OWZDDSDCFFZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-2-3-10(6-12(9)14)13(18)17-5-4-16-8-11(17)7-15/h2-3,6,11,16H,4-5,8H2,1H3.
What are the key properties of 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile?
1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylbenzoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 79086259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).