3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile

C11H10F4N2S — CID 113278166

IUPAC3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCCSC(F)(F)F)c(F)c1
InChIInChI=1S/C11H10F4N2S/c12-10-5-8(6-16)1-2-9(10)7-17-3-4-18-11(13,14)15/h1-2,5,17H,3-4,7H2
InChIKeyWGOYVFYHABWWAN-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.04
Rot. Bonds5

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

3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile (PubChem CID 113278166) has the molecular formula C11H10F4N2S and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
PubChem CID113278166
Molecular FormulaC11H10F4N2S
Molecular Weight278.27 g/mol
Exact Mass278.05
IUPAC Name3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCCSC(F)(F)F)c(F)c1
InChIInChI=1S/C11H10F4N2S/c12-10-5-8(6-16)1-2-9(10)7-17-3-4-18-11(13,14)15/h1-2,5,17H,3-4,7H2
InChIKeyWGOYVFYHABWWAN-UHFFFAOYSA-N
XLogP3.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.04
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-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
CID 103823344
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 63964066
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427292
3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843294
3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267339
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile (CID 113278166) is 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile is N#Cc1ccc(CNCCSC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile?
The InChIKey is WGOYVFYHABWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2S/c12-10-5-8(6-16)1-2-9(10)7-17-3-4-18-11(13,14)15/h1-2,5,17H,3-4,7H2.
What are the key properties of 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile?
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile has a molecular weight of 278.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 113278166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).