3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile

C9H15F3N2O — CID 103367368

IUPAC3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile
SMILESCC(CCO)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-7(2-3-15)5-14-6-8(4-13)9(10,11)12/h7-8,14-15H,2-3,5-6H2,1H3
InChIKeyWFTCKLMGCUANJL-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.30
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile (PubChem CID 103367368) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile
PubChem CID103367368
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile
SMILESCC(CCO)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-7(2-3-15)5-14-6-8(4-13)9(10,11)12/h7-8,14-15H,2-3,5-6H2,1H3
InChIKeyWFTCKLMGCUANJL-UHFFFAOYSA-N
XLogP1.30
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile (CID 103367368) is 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile is CC(CCO)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile?
The InChIKey is WFTCKLMGCUANJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-7(2-3-15)5-14-6-8(4-13)9(10,11)12/h7-8,14-15H,2-3,5-6H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).