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

C7H11F3N2O — CID 63900674

IUPAC2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCC(C#N)N(C)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(3-11)12(2)4-6(13)7(8,9)10/h5-6,13H,4H2,1-2H3
InChIKeySMYOWCPKNNFETM-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.75
Rot. Bonds3

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

2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (PubChem CID 63900674) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.

Molecular Properties

Compound Name2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
PubChem CID63900674
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCC(C#N)N(C)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-5(3-11)12(2)4-6(13)7(8,9)10/h5-6,13H,4H2,1-2H3
InChIKeySMYOWCPKNNFETM-UHFFFAOYSA-N
XLogP0.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The IUPAC name of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (CID 63900674) is 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.
What is the SMILES notation for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The canonical SMILES for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is CC(C#N)N(C)CC(O)C(F)(F)F.
What is the InChIKey of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The InChIKey is SMYOWCPKNNFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-5(3-11)12(2)4-6(13)7(8,9)10/h5-6,13H,4H2,1-2H3.
What are the key properties of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile has a molecular weight of 196.17 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is sourced from PubChem (CID 63900674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).