2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile

C13H17FN2S — CID 107880447

IUPAC2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
SMILESCSCCC(C)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2S/c1-10(5-6-17-2)16-9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10,16H,5-6,9H2,1-2H3
InChIKeyNZTARFKMHDALMP-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.93
Rot. Bonds6

About 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile

2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile (PubChem CID 107880447) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
PubChem CID107880447
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
SMILESCSCCC(C)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2S/c1-10(5-6-17-2)16-9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10,16H,5-6,9H2,1-2H3
InChIKeyNZTARFKMHDALMP-UHFFFAOYSA-N
XLogP2.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640064
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile
CID 107880104
5-[(dicyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 103758329
5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
CID 103859975
2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 107880417
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile (CID 107880447) is 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile is CSCCC(C)NCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile?
The InChIKey is NZTARFKMHDALMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-10(5-6-17-2)16-9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10,16H,5-6,9H2,1-2H3.
What are the key properties of 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile?
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile has a molecular weight of 252.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 107880447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).