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

C12H15FN2OS — CID 96528604

IUPAC3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile
SMILESCSC[C@](C)(O)CNc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2OS/c1-12(16,8-17-2)7-15-11-4-3-9(6-14)5-10(11)13/h3-5,15-16H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyMBTIYSFPXQMWOL-GFCCVEGCSA-N
MW254.33 g/mol
LogP2.22
Rot. Bonds5

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

3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile (PubChem CID 96528604) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile
PubChem CID96528604
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile
SMILESCSC[C@](C)(O)CNc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2OS/c1-12(16,8-17-2)7-15-11-4-3-9(6-14)5-10(11)13/h3-5,15-16H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyMBTIYSFPXQMWOL-GFCCVEGCSA-N
XLogP2.22
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile (CID 96528604) is 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile is CSC[C@](C)(O)CNc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile?
The InChIKey is MBTIYSFPXQMWOL-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-12(16,8-17-2)7-15-11-4-3-9(6-14)5-10(11)13/h3-5,15-16H,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile?
3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile has a molecular weight of 254.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile is sourced from PubChem (CID 96528604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).