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

C13H14FN3O — CID 107907297

IUPAC4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1NCCN(Cc2cc(F)ccc2C#N)C1=O
InChIInChI=1S/C13H14FN3O/c1-9-13(18)17(5-4-16-9)8-11-6-12(14)3-2-10(11)7-15/h2-3,6,9,16H,4-5,8H2,1H3
InChIKeyXPYHXJBJRNTTCC-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.02
Rot. Bonds2

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

4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 107907297) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile
PubChem CID107907297
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile
SMILESCC1NCCN(Cc2cc(F)ccc2C#N)C1=O
InChIInChI=1S/C13H14FN3O/c1-9-13(18)17(5-4-16-9)8-11-6-12(14)3-2-10(11)7-15/h2-3,6,9,16H,4-5,8H2,1H3
InChIKeyXPYHXJBJRNTTCC-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile (CID 107907297) is 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile is CC1NCCN(Cc2cc(F)ccc2C#N)C1=O.
What is the InChIKey of 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is XPYHXJBJRNTTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-13(18)17(5-4-16-9)8-11-6-12(14)3-2-10(11)7-15/h2-3,6,9,16H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile?
4-fluoro-2-[(3-methyl-2-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 4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107907297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).