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

C7H11F3N2O — CID 63902443

IUPAC3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCN(CCC#N)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-12(4-2-3-11)5-6(13)7(8,9)10/h6,13H,2,4-5H2,1H3
InChIKeyHSQYHFGOHDXBMB-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.76
Rot. Bonds4

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

3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (PubChem CID 63902443) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
PubChem CID63902443
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCN(CCC#N)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-12(4-2-3-11)5-6(13)7(8,9)10/h6,13H,2,4-5H2,1H3
InChIKeyHSQYHFGOHDXBMB-UHFFFAOYSA-N
XLogP0.76
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The IUPAC name of 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (CID 63902443) is 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The canonical SMILES for 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is CN(CCC#N)CC(O)C(F)(F)F.
What is the InChIKey of 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The InChIKey is HSQYHFGOHDXBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-12(4-2-3-11)5-6(13)7(8,9)10/h6,13H,2,4-5H2,1H3.
What are the key properties of 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile has a molecular weight of 196.17 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is sourced from PubChem (CID 63902443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).