6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile

C12H22F2N2O — CID 114127411

IUPAC6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNCCOCC(F)F
InChIInChI=1S/C12H22F2N2O/c1-12(2,10-15)5-3-4-6-16-7-8-17-9-11(13)14/h11,16H,3-9H2,1-2H3
InChIKeyUQRLFFCSYVCFSL-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.58
Rot. Bonds10

About 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile

6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile (PubChem CID 114127411) has the molecular formula C12H22F2N2O and a molecular weight of 248.32 g/mol. Its IUPAC name is 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile
PubChem CID114127411
Molecular FormulaC12H22F2N2O
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNCCOCC(F)F
InChIInChI=1S/C12H22F2N2O/c1-12(2,10-15)5-3-4-6-16-7-8-17-9-11(13)14/h11,16H,3-9H2,1-2H3
InChIKeyUQRLFFCSYVCFSL-UHFFFAOYSA-N
XLogP2.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.58
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 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile (CID 114127411) is 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCNCCOCC(F)F.
What is the InChIKey of 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile?
The InChIKey is UQRLFFCSYVCFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O/c1-12(2,10-15)5-3-4-6-16-7-8-17-9-11(13)14/h11,16H,3-9H2,1-2H3.
What are the key properties of 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile?
6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile has a molecular weight of 248.32 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-difluoroethoxy)ethylamino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 114127411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).