2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile

C13H14FN3O — CID 114012119

IUPAC2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNC2CCCNC2=O)ccc1F
InChIInChI=1S/C13H14FN3O/c14-11-4-3-9(6-10(11)7-15)8-17-12-2-1-5-16-13(12)18/h3-4,6,12,17H,1-2,5,8H2,(H,16,18)
InChIKeyWVIWPJQLOKDBPC-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.07
Rot. Bonds3

About 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile

2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile (PubChem CID 114012119) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
PubChem CID114012119
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNC2CCCNC2=O)ccc1F
InChIInChI=1S/C13H14FN3O/c14-11-4-3-9(6-10(11)7-15)8-17-12-2-1-5-16-13(12)18/h3-4,6,12,17H,1-2,5,8H2,(H,16,18)
InChIKeyWVIWPJQLOKDBPC-UHFFFAOYSA-N
XLogP1.07
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629
3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 107037888
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
CID 107880293
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 103859971
3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
CID 47185904
4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 63082095

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile (CID 114012119) is 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile is N#Cc1cc(CNC2CCCNC2=O)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile?
The InChIKey is WVIWPJQLOKDBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-11-4-3-9(6-10(11)7-15)8-17-12-2-1-5-16-13(12)18/h3-4,6,12,17H,1-2,5,8H2,(H,16,18).
What are the key properties of 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile?
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 114012119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).