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

C9H15F3N2O — CID 103367590

IUPAC3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile
SMILESCC(O)C(C)(C)NCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-6(15)8(2,3)14-5-7(4-13)9(10,11)12/h6-7,14-15H,5H2,1-3H3
InChIKeyGJIQRWVDBJECMF-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.44
Rot. Bonds4

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

3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile (PubChem CID 103367590) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile
PubChem CID103367590
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile
SMILESCC(O)C(C)(C)NCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-6(15)8(2,3)14-5-7(4-13)9(10,11)12/h6-7,14-15H,5H2,1-3H3
InChIKeyGJIQRWVDBJECMF-UHFFFAOYSA-N
XLogP1.44
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-Trifluoro-3-(2-methylbutan-2-ylamino)propan-2-ol
CID 63901874
3,3,3-Trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile
CID 103367032
3,3,3-Trifluoro-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]propanenitrile
CID 103367033
3,3,3-Trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile
CID 103367035
3,3,3-Trifluoro-2-[(1-hydroxypropan-2-ylamino)methyl]propanenitrile
CID 103367036
3,3,3-Trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile
CID 103367239
3,3,3-Trifluoro-2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile
CID 103367319
3,3,3-Trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile
CID 103367329
3,3,3-Trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanenitrile
CID 103367380
2-[[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367471
3,3,3-Trifluoro-2-[(2-hydroxybutylamino)methyl]propanenitrile
CID 103367574
3,3,3-Trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile
CID 103367575

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile (CID 103367590) is 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile is CC(O)C(C)(C)NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile?
The InChIKey is GJIQRWVDBJECMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-6(15)8(2,3)14-5-7(4-13)9(10,11)12/h6-7,14-15H,5H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.44, 4 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-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).