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

C11H13FN2S — CID 112698470

IUPAC3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
SMILESCSCCN(C)c1ccc(C#N)cc1F
InChIInChI=1S/C11H13FN2S/c1-14(5-6-15-2)11-4-3-9(8-13)7-10(11)12/h3-4,7H,5-6H2,1-2H3
InChIKeyVYMPSSPZUXKEMC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

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

3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile (PubChem CID 112698470) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
PubChem CID112698470
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
SMILESCSCCN(C)c1ccc(C#N)cc1F
InChIInChI=1S/C11H13FN2S/c1-14(5-6-15-2)11-4-3-9(8-13)7-10(11)12/h3-4,7H,5-6H2,1-2H3
InChIKeyVYMPSSPZUXKEMC-UHFFFAOYSA-N
XLogP2.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
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3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
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3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
CID 133433914
5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 114063804
2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 55005001
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
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(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile (CID 112698470) is 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile is CSCCN(C)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The InChIKey is VYMPSSPZUXKEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-14(5-6-15-2)11-4-3-9(8-13)7-10(11)12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile is sourced from PubChem (CID 112698470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).