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

C15H18FN3O — CID 103758318

IUPAC2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
SMILESCN(CC(=O)N1CCCC1)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H18FN3O/c1-18(11-15(20)19-6-2-3-7-19)10-12-4-5-14(16)13(8-12)9-17/h4-5,8H,2-3,6-7,10-11H2,1H3
InChIKeyXCDUOVHUZKBDHG-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.75
Rot. Bonds4

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

2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile (PubChem CID 103758318) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
PubChem CID103758318
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
SMILESCN(CC(=O)N1CCCC1)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H18FN3O/c1-18(11-15(20)19-6-2-3-7-19)10-12-4-5-14(16)13(8-12)9-17/h4-5,8H,2-3,6-7,10-11H2,1H3
InChIKeyXCDUOVHUZKBDHG-UHFFFAOYSA-N
XLogP1.75
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 107880413
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-[(3-hydroxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 79670313
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 43383734

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile (CID 103758318) is 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile is CN(CC(=O)N1CCCC1)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile?
The InChIKey is XCDUOVHUZKBDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-18(11-15(20)19-6-2-3-7-19)10-12-4-5-14(16)13(8-12)9-17/h4-5,8H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile?
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 103758318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).