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

C13H17FN2OS — CID 106246974

IUPAC2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
SMILESCSCC(C)(O)CNCc1cccc(C#N)c1F
InChIInChI=1S/C13H17FN2OS/c1-13(17,9-18-2)8-16-7-11-5-3-4-10(6-15)12(11)14/h3-5,16-17H,7-9H2,1-2H3
InChIKeyDMOFWDOTKGIRAJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.90
Rot. Bonds6

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

2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile (PubChem CID 106246974) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
PubChem CID106246974
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
SMILESCSCC(C)(O)CNCc1cccc(C#N)c1F
InChIInChI=1S/C13H17FN2OS/c1-13(17,9-18-2)8-16-7-11-5-3-4-10(6-15)12(11)14/h3-5,16-17H,7-9H2,1-2H3
InChIKeyDMOFWDOTKGIRAJ-UHFFFAOYSA-N
XLogP1.90
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile
CID 106147485
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106277183
2-methyl-1-methylsulfanyl-3-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 103682845
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile
CID 114116356
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
1-(1H-indazol-7-ylmethylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 111969416

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile (CID 106246974) is 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile is CSCC(C)(O)CNCc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile?
The InChIKey is DMOFWDOTKGIRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-13(17,9-18-2)8-16-7-11-5-3-4-10(6-15)12(11)14/h3-5,16-17H,7-9H2,1-2H3.
What are the key properties of 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile?
2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106246974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).