2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile

C16H20FN3O — CID 107114790

IUPAC2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1F)C(=O)N1CCCCC1
InChIInChI=1S/C16H20FN3O/c1-12(16(21)20-8-3-2-4-9-20)19-11-14-7-5-6-13(10-18)15(14)17/h5-7,12,19H,2-4,8-9,11H2,1H3
InChIKeyBGGFFWIMHLXQQL-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.19
Rot. Bonds4

About 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile

2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile (PubChem CID 107114790) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
PubChem CID107114790
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1F)C(=O)N1CCCCC1
InChIInChI=1S/C16H20FN3O/c1-12(16(21)20-8-3-2-4-9-20)19-11-14-7-5-6-13(10-18)15(14)17/h5-7,12,19H,2-4,8-9,11H2,1H3
InChIKeyBGGFFWIMHLXQQL-UHFFFAOYSA-N
XLogP2.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115618240
2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
2-[(2-ethylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62392311
3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 115615985
1-(azepan-1-yl)-2-[(2-chlorophenyl)methylamino]propan-1-one
CID 43087131
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931889
2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61068957
3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 102665017
2-[(2,4-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62050086
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile (CID 107114790) is 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile is CC(NCc1cccc(C#N)c1F)C(=O)N1CCCCC1.
What is the InChIKey of 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The InChIKey is BGGFFWIMHLXQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-12(16(21)20-8-3-2-4-9-20)19-11-14-7-5-6-13(10-18)15(14)17/h5-7,12,19H,2-4,8-9,11H2,1H3.
What are the key properties of 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile has a molecular weight of 289.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107114790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).