4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile

C13H14FN3O — CID 55244902

IUPAC4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNC2CCC(=O)NC2)c1
InChIInChI=1S/C13H14FN3O/c14-12-3-1-9(6-15)5-10(12)7-16-11-2-4-13(18)17-8-11/h1,3,5,11,16H,2,4,7-8H2,(H,17,18)
InChIKeyUHALYWNSWXZKNV-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.07
Rot. Bonds3

About 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile

4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile (PubChem CID 55244902) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile
PubChem CID55244902
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNC2CCC(=O)NC2)c1
InChIInChI=1S/C13H14FN3O/c14-12-3-1-9(6-15)5-10(12)7-16-11-2-4-13(18)17-8-11/h1,3,5,11,16H,2,4,7-8H2,(H,17,18)
InChIKeyUHALYWNSWXZKNV-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-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
CID 114155898
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
5-[(2-fluoro-4-methoxyphenyl)methylamino]piperidin-2-one
CID 102876412
5-[(2,4-dihydroxyphenyl)methylamino]piperidin-2-one
CID 63378589
5-[[(6-oxopiperidin-3-yl)amino]methyl]thiophene-2-carbonitrile
CID 115675832
5-[(3-fluoro-4-methylphenyl)methylamino]piperidin-2-one
CID 63661374
5-[(2-chloro-4-methylphenyl)methylamino]piperidin-2-one
CID 106862663
5-(naphthalen-1-ylmethylamino)piperidin-2-one
CID 63378732
4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile
CID 43179956
2-(2-fluorophenyl)-N-(6-oxopiperidin-3-yl)acetamide
CID 62490622
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
CID 107349177
5-(pyridin-4-ylmethylamino)piperidin-2-one
CID 63378640

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile (CID 55244902) is 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile is N#Cc1ccc(F)c(CNC2CCC(=O)NC2)c1.
What is the InChIKey of 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile?
The InChIKey is UHALYWNSWXZKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-12-3-1-9(6-15)5-10(12)7-16-11-2-4-13(18)17-8-11/h1,3,5,11,16H,2,4,7-8H2,(H,17,18).
What are the key properties of 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile?
4-fluoro-3-[[(6-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 4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 55244902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).