3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile

C7H11F3N2O — CID 60728855

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile
SMILESN#CCCNCCOCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c8-7(9,10)6-13-5-4-12-3-1-2-11/h12H,1,3-6H2
InChIKeyDZKFBGODWGOXMM-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.07
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile

3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile (PubChem CID 60728855) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile
PubChem CID60728855
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile
SMILESN#CCCNCCOCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c8-7(9,10)6-13-5-4-12-3-1-2-11/h12H,1,3-6H2
InChIKeyDZKFBGODWGOXMM-UHFFFAOYSA-N
XLogP1.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile (CID 60728855) is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile is N#CCCNCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile?
The InChIKey is DZKFBGODWGOXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c8-7(9,10)6-13-5-4-12-3-1-2-11/h12H,1,3-6H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile?
3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile has a molecular weight of 196.17 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanenitrile is sourced from PubChem (CID 60728855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).