4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile

C11H13FN2S — CID 60716205

IUPAC4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
SMILESCSCCNCc1cc(C#N)ccc1F
InChIInChI=1S/C11H13FN2S/c1-15-5-4-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14H,4-5,8H2,1H3
InChIKeyHHDWZKFXZYKOQD-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.15
Rot. Bonds5

About 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile

4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile (PubChem CID 60716205) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
PubChem CID60716205
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
SMILESCSCCNCc1cc(C#N)ccc1F
InChIInChI=1S/C11H13FN2S/c1-15-5-4-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14H,4-5,8H2,1H3
InChIKeyHHDWZKFXZYKOQD-UHFFFAOYSA-N
XLogP2.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.15
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

4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43546043
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
CID 113278166
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile (CID 60716205) is 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile is CSCCNCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile?
The InChIKey is HHDWZKFXZYKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-15-5-4-14-8-10-6-9(7-13)2-3-11(10)12/h2-3,6,14H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile?
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile has a molecular weight of 224.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile is sourced from PubChem (CID 60716205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).