5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile

C12H15FN2OS — CID 97068927

IUPAC5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile
SMILESCS[C@@H](CO)[C@H](C)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H15FN2OS/c1-8(12(7-16)17-2)15-11-4-3-10(13)5-9(11)6-14/h3-5,8,12,15-16H,7H2,1-2H3/t8-,12-/m0/s1
InChIKeyQTTHIPUPKLDJRV-UFBFGSQYSA-N
MW254.33 g/mol
LogP2.22
Rot. Bonds5

About 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile

5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile (PubChem CID 97068927) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile
PubChem CID97068927
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile
SMILESCS[C@@H](CO)[C@H](C)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H15FN2OS/c1-8(12(7-16)17-2)15-11-4-3-10(13)5-9(11)6-14/h3-5,8,12,15-16H,7H2,1-2H3/t8-,12-/m0/s1
InChIKeyQTTHIPUPKLDJRV-UFBFGSQYSA-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

Analyze 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile with MolForge

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Related Compounds

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999
N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
CID 82015893
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749
5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 133320611
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
CID 106155075
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile (CID 97068927) is 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile is CS[C@@H](CO)[C@H](C)Nc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile?
The InChIKey is QTTHIPUPKLDJRV-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-8(12(7-16)17-2)15-11-4-3-10(13)5-9(11)6-14/h3-5,8,12,15-16H,7H2,1-2H3/t8-,12-/m0/s1.
What are the key properties of 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile?
5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]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 5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile is sourced from PubChem (CID 97068927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).