3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile

C9H15F3N2OS — CID 106247203

IUPAC3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile
SMILESCSCC(C)(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-8(15,6-16-2)5-14-4-7(3-13)9(10,11)12/h7,14-15H,4-6H2,1-2H3
InChIKeyKQLWQQWGPDVJJK-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.39
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile (PubChem CID 106247203) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile
PubChem CID106247203
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile
SMILESCSCC(C)(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-8(15,6-16-2)5-14-4-7(3-13)9(10,11)12/h7,14-15H,4-6H2,1-2H3
InChIKeyKQLWQQWGPDVJJK-UHFFFAOYSA-N
XLogP1.39
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile (CID 106247203) is 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile is CSCC(C)(O)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile?
The InChIKey is KQLWQQWGPDVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-8(15,6-16-2)5-14-4-7(3-13)9(10,11)12/h7,14-15H,4-6H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile has a molecular weight of 256.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile is sourced from PubChem (CID 106247203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).