5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile

C11H20F2N2O — CID 103081250

IUPAC5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCCOCC(F)F
InChIInChI=1S/C11H20F2N2O/c1-11(2,4-3-5-14)9-15-6-7-16-8-10(12)13/h10,15H,3-4,6-9H2,1-2H3
InChIKeyFRGCKOTUIOMMOO-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.19
Rot. Bonds9

About 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile

5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile (PubChem CID 103081250) has the molecular formula C11H20F2N2O and a molecular weight of 234.29 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile
PubChem CID103081250
Molecular FormulaC11H20F2N2O
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCCOCC(F)F
InChIInChI=1S/C11H20F2N2O/c1-11(2,4-3-5-14)9-15-6-7-16-8-10(12)13/h10,15H,3-4,6-9H2,1-2H3
InChIKeyFRGCKOTUIOMMOO-UHFFFAOYSA-N
XLogP2.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.19
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 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile (CID 103081250) is 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile is CC(C)(CCC#N)CNCCOCC(F)F.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile?
The InChIKey is FRGCKOTUIOMMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O/c1-11(2,4-3-5-14)9-15-6-7-16-8-10(12)13/h10,15H,3-4,6-9H2,1-2H3.
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile?
5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile has a molecular weight of 234.29 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethylamino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 103081250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).