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

C9H15F3N2O — CID 103367339

IUPAC3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile
SMILESCCC(C)(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-3-8(2,15)6-14-5-7(4-13)9(10,11)12/h7,14-15H,3,5-6H2,1-2H3
InChIKeyJNRKOVKAKPDNMJ-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.44
Rot. Bonds5

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

3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile (PubChem CID 103367339) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile
PubChem CID103367339
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile
SMILESCCC(C)(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-3-8(2,15)6-14-5-7(4-13)9(10,11)12/h7,14-15H,3,5-6H2,1-2H3
InChIKeyJNRKOVKAKPDNMJ-UHFFFAOYSA-N
XLogP1.44
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

2-Methyl-1-(3,3,3-trifluoropropylamino)butan-2-ol
CID 65111139
1-(2,2-Difluoroethylamino)-2-methylbutan-2-ol
CID 65111524
3,3,3-Trifluoro-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]propanenitrile
CID 103367338
2-[[(2-Ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367340
3,3,3-Trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile
CID 103367369
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
3,3,3-Trifluoro-2-[[(1-hydroxycyclobutyl)methylamino]methyl]propanenitrile
CID 103367595
2-[[[3-(Dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-3,3,3-trifluoropropanenitrile
CID 106147696
3,3,3-Trifluoro-2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]propanenitrile
CID 106190048
2-Methyl-1-(2,2,3,3-tetrafluoropropylamino)butan-2-ol
CID 106292180
3,3,3-Trifluoro-2-[[(2-hydroxy-2-methylpentyl)amino]methyl]propanenitrile
CID 106293016

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile (CID 103367339) is 3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile is CCC(C)(O)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile?
The InChIKey is JNRKOVKAKPDNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-3-8(2,15)6-14-5-7(4-13)9(10,11)12/h7,14-15H,3,5-6H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.44, 5 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-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).