3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile

C13H14FN3O — CID 63373269

IUPAC3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1C(=O)NCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FN3O/c1-9-13(18)16-4-5-17(9)8-11-3-2-10(7-15)6-12(11)14/h2-3,6,9H,4-5,8H2,1H3,(H,16,18)
InChIKeyJUUFEPZYHLOXNO-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.02
Rot. Bonds2

About 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile

3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 63373269) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
PubChem CID63373269
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1C(=O)NCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FN3O/c1-9-13(18)16-4-5-17(9)8-11-3-2-10(7-15)6-12(11)14/h2-3,6,9H,4-5,8H2,1H3,(H,16,18)
InChIKeyJUUFEPZYHLOXNO-UHFFFAOYSA-N
XLogP1.02
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
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(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
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3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
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4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
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4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
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3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
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(3S)-4-benzyl-3-methylpiperazin-2-one
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4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile (CID 63373269) is 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile is CC1C(=O)NCCN1Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is JUUFEPZYHLOXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-13(18)16-4-5-17(9)8-11-3-2-10(7-15)6-12(11)14/h2-3,6,9H,4-5,8H2,1H3,(H,16,18).
What are the key properties of 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 63373269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).