2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile

C15H18FN3O — CID 107880413

IUPAC2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNCC(=O)N2CCCCC2)ccc1F
InChIInChI=1S/C15H18FN3O/c16-14-5-4-12(8-13(14)9-17)10-18-11-15(20)19-6-2-1-3-7-19/h4-5,8,18H,1-3,6-7,10-11H2
InChIKeyMZOVHUVVGQMERP-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.80
Rot. Bonds4

About 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile

2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile (PubChem CID 107880413) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
PubChem CID107880413
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNCC(=O)N2CCCCC2)ccc1F
InChIInChI=1S/C15H18FN3O/c16-14-5-4-12(8-13(14)9-17)10-18-11-15(20)19-6-2-1-3-7-19/h4-5,8,18H,1-3,6-7,10-11H2
InChIKeyMZOVHUVVGQMERP-UHFFFAOYSA-N
XLogP1.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 107936212
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 107781579
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
5-fluoro-2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79771129
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile (CID 107880413) is 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile is N#Cc1cc(CNCC(=O)N2CCCCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile?
The InChIKey is MZOVHUVVGQMERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c16-14-5-4-12(8-13(14)9-17)10-18-11-15(20)19-6-2-1-3-7-19/h4-5,8,18H,1-3,6-7,10-11H2.
What are the key properties of 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile?
2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 107880413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).