2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile

C15H18FN3O — CID 103758301

IUPAC2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNCCC(=O)N2CCCC2)ccc1F
InChIInChI=1S/C15H18FN3O/c16-14-4-3-12(9-13(14)10-17)11-18-6-5-15(20)19-7-1-2-8-19/h3-4,9,18H,1-2,5-8,11H2
InChIKeyIOEBIXOCGXPNHT-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.80
Rot. Bonds5

About 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile

2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile (PubChem CID 103758301) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
PubChem CID103758301
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNCCC(=O)N2CCCC2)ccc1F
InChIInChI=1S/C15H18FN3O/c16-14-4-3-12(9-13(14)10-17)11-18-6-5-15(20)19-7-1-2-8-19/h3-4,9,18H,1-2,5-8,11H2
InChIKeyIOEBIXOCGXPNHT-UHFFFAOYSA-N
XLogP1.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 107880413
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 107936212
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-[(3-chloro-5-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 114452198
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile (CID 103758301) is 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile is N#Cc1cc(CNCCC(=O)N2CCCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile?
The InChIKey is IOEBIXOCGXPNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c16-14-4-3-12(9-13(14)10-17)11-18-6-5-15(20)19-7-1-2-8-19/h3-4,9,18H,1-2,5-8,11H2.
What are the key properties of 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile?
2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 103758301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).