4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile

C13H15F3N2OS — CID 103820032

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCSC(CO)C(C)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2OS/c1-8(12(7-19)20-2)18-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,8,12,18-19H,7H2,1-2H3
InChIKeyIAEZAKMSYCZYGX-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.10
Rot. Bonds5

About 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 103820032) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID103820032
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCSC(CO)C(C)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2OS/c1-8(12(7-19)20-2)18-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,8,12,18-19H,7H2,1-2H3
InChIKeyIAEZAKMSYCZYGX-UHFFFAOYSA-N
XLogP3.10
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
5-fluoro-2-[[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]benzonitrile
CID 97068927
4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 133445060
4-[[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 59683303
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
CID 106155075
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583939
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103269916
5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 113459938

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 103820032) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile is CSC(CO)C(C)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IAEZAKMSYCZYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-8(12(7-19)20-2)18-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,8,12,18-19H,7H2,1-2H3.
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 304.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103820032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).