2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile

C13H17FN2OS — CID 75509229

IUPAC2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(CS(C)=O)N(C)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2OS/c1-10(9-18(3)17)16(2)8-11-4-5-13(14)12(6-11)7-15/h4-6,10H,8-9H2,1-3H3
InChIKeyOEHRGGXUOKAQOY-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.90
Rot. Bonds5

About 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile

2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile (PubChem CID 75509229) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
PubChem CID75509229
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(CS(C)=O)N(C)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2OS/c1-10(9-18(3)17)16(2)8-11-4-5-13(14)12(6-11)7-15/h4-6,10H,8-9H2,1-3H3
InChIKeyOEHRGGXUOKAQOY-UHFFFAOYSA-N
XLogP1.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
(2R)-N-benzyl-N-methyl-1-[(S)-methylsulfinyl]propan-2-amine
CID 124594306
2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile
CID 103758430
3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
CID 114013651
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103758555
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
2-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzonitrile
CID 103758567
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
CID 104553979
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile (CID 75509229) is 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile is CC(CS(C)=O)N(C)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile?
The InChIKey is OEHRGGXUOKAQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-10(9-18(3)17)16(2)8-11-4-5-13(14)12(6-11)7-15/h4-6,10H,8-9H2,1-3H3.
What are the key properties of 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile?
2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 75509229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).