3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile

C15H18FN3O — CID 115748264

IUPAC3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC(=O)N2CCCCC2)c(F)c1
InChIInChI=1S/C15H18FN3O/c16-14-8-12(9-17)4-5-13(14)10-18-11-15(20)19-6-2-1-3-7-19/h4-5,8,18H,1-3,6-7,10-11H2
InChIKeyDUBDBVLBEYUYKK-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.80
Rot. Bonds4

About 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile

3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile (PubChem CID 115748264) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
PubChem CID115748264
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC(=O)N2CCCCC2)c(F)c1
InChIInChI=1S/C15H18FN3O/c16-14-8-12(9-17)4-5-13(14)10-18-11-15(20)19-6-2-1-3-7-19/h4-5,8,18H,1-3,6-7,10-11H2
InChIKeyDUBDBVLBEYUYKK-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

3-fluoro-4-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
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2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
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2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
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2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
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4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
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1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
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N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
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3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile
CID 146078095
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile (CID 115748264) is 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile is N#Cc1ccc(CNCC(=O)N2CCCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile?
The InChIKey is DUBDBVLBEYUYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c16-14-8-12(9-17)4-5-13(14)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 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile?
3-fluoro-4-[[(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 3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 115748264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).