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

C9H15F3N2O — CID 103367575

IUPAC3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile
SMILESCC(C)C(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-6(2)8(15)5-14-4-7(3-13)9(10,11)12/h6-8,14-15H,4-5H2,1-2H3
InChIKeyHCYCWLVFYGYWNH-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.29
Rot. Bonds5

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

3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile (PubChem CID 103367575) 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-3-methylbutyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile
PubChem CID103367575
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile
SMILESCC(C)C(O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-6(2)8(15)5-14-4-7(3-13)9(10,11)12/h6-8,14-15H,4-5H2,1-2H3
InChIKeyHCYCWLVFYGYWNH-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-Trifluoro-3-(isopentylamino)propan-2-ol
CID 61529702
3,3-Difluoro-1-(2-methylpropylamino)butan-2-ol
CID 161229803
1,1,1-Trifluoro-3-(2-methylbutylamino)propan-2-ol
CID 63901077
3-(2,3-Dimethylbutylamino)-1,1,1-trifluoropropan-2-ol
CID 64570936
1-(1,1-Difluoropropan-2-ylamino)-3-methylbutan-2-ol
CID 102870095
3,3,3-Trifluoro-2-[(2-hydroxyethylamino)methyl]propanenitrile
CID 103367031
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
2-[[(2-Cyclopropyl-2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367277
3,3,3-Trifluoro-2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile
CID 103367319

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile (CID 103367575) is 3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile is CC(C)C(O)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile?
The InChIKey is HCYCWLVFYGYWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-6(2)8(15)5-14-4-7(3-13)9(10,11)12/h6-8,14-15H,4-5H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(2-hydroxy-3-methylbutyl)amino]methyl]propanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.29, 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-3-methylbutyl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).