3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile

C13H17FN2S — CID 63964066

IUPAC3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
SMILESCSCC(C)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C13H17FN2S/c1-10(9-17-2)7-16-8-12-4-3-11(6-15)5-13(12)14/h3-5,10,16H,7-9H2,1-2H3
InChIKeyNDJXFAWTACSYBP-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.79
Rot. Bonds6

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

3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile (PubChem CID 63964066) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
PubChem CID63964066
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
SMILESCSCC(C)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C13H17FN2S/c1-10(9-17-2)7-16-8-12-4-3-11(6-15)5-13(12)14/h3-5,10,16H,7-9H2,1-2H3
InChIKeyNDJXFAWTACSYBP-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267339
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
CID 113278166
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile (CID 63964066) is 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile is CSCC(C)CNCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile?
The InChIKey is NDJXFAWTACSYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-10(9-17-2)7-16-8-12-4-3-11(6-15)5-13(12)14/h3-5,10,16H,7-9H2,1-2H3.
What are the key properties of 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile?
3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile has a molecular weight of 252.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 63964066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).