2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile

C12H21F3N2O — CID 106709334

IUPAC2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile
SMILESCC(C)(C#N)CCCCNCCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-11(2,9-16)5-3-4-6-17-7-8-18-10-12(13,14)15/h17H,3-8,10H2,1-2H3
InChIKeyOHLDGBVHROJZCC-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.87
Rot. Bonds9

About 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile

2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile (PubChem CID 106709334) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile
PubChem CID106709334
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile
SMILESCC(C)(C#N)CCCCNCCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-11(2,9-16)5-3-4-6-17-7-8-18-10-12(13,14)15/h17H,3-8,10H2,1-2H3
InChIKeyOHLDGBVHROJZCC-UHFFFAOYSA-N
XLogP2.87
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.87
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 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile (CID 106709334) is 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile is CC(C)(C#N)CCCCNCCOCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile?
The InChIKey is OHLDGBVHROJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-11(2,9-16)5-3-4-6-17-7-8-18-10-12(13,14)15/h17H,3-8,10H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile?
2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile has a molecular weight of 266.31 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]hexanenitrile is sourced from PubChem (CID 106709334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).