3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile

C7H12F2N2O — CID 103718879

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile
SMILESN#CCCN(CCO)CC(F)F
InChIInChI=1S/C7H12F2N2O/c8-7(9)6-11(4-5-12)3-1-2-10/h7,12H,1,3-6H2
InChIKeyMSTYRFOWGPXEDT-UHFFFAOYSA-N
MW178.18 g/mol
LogP0.46
Rot. Bonds6

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile (PubChem CID 103718879) has the molecular formula C7H12F2N2O and a molecular weight of 178.18 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile
PubChem CID103718879
Molecular FormulaC7H12F2N2O
Molecular Weight178.18 g/mol
Exact Mass178.09
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile
SMILESN#CCCN(CCO)CC(F)F
InChIInChI=1S/C7H12F2N2O/c8-7(9)6-11(4-5-12)3-1-2-10/h7,12H,1,3-6H2
InChIKeyMSTYRFOWGPXEDT-UHFFFAOYSA-N
XLogP0.46
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propanenitrile, 3-(bis(2-hydroxyethyl)amino)-
CID 96132
2-[Propyl(2,2,2-trifluoroethyl)amino]ethanol
CID 60774691
2-Cyanoethyl-(2-hydroxyethyl)-dimethylazanium
CID 56363
2-[Methyl(3,3,3-trifluoropropyl)amino]ethanol
CID 60684037
2-[Ethyl(3,3,3-trifluoropropyl)amino]ethanol
CID 60685882
2-[2-Hydroxyethyl(3,3,3-trifluoropropyl)amino]ethanol
CID 60686282
2-[2,2-Difluoroethyl(propyl)amino]ethanol
CID 62015422
2-[Cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
CID 63900182
2-[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
CID 63900671
2-[Ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
CID 63900672
2-[Propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
CID 63900673
2-[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900674

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile (CID 103718879) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile is N#CCCN(CCO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile?
The InChIKey is MSTYRFOWGPXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O/c8-7(9)6-11(4-5-12)3-1-2-10/h7,12H,1,3-6H2.
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile has a molecular weight of 178.18 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanenitrile is sourced from PubChem (CID 103718879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).