4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile

C11H19F3N2O — CID 113242891

IUPAC4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile
SMILESCC(C)(CCC#N)CNCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-10(2,4-3-5-15)8-16-6-7-17-9-11(12,13)14/h16H,3-4,6-9H2,1-2H3
InChIKeyKZQPVDLFPSNSBZ-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.48
Rot. Bonds8

About 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile

4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile (PubChem CID 113242891) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile
PubChem CID113242891
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile
SMILESCC(C)(CCC#N)CNCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-10(2,4-3-5-15)8-16-6-7-17-9-11(12,13)14/h16H,3-4,6-9H2,1-2H3
InChIKeyKZQPVDLFPSNSBZ-UHFFFAOYSA-N
XLogP2.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile (CID 113242891) is 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile is CC(C)(CCC#N)CNCCOCC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile?
The InChIKey is KZQPVDLFPSNSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-10(2,4-3-5-15)8-16-6-7-17-9-11(12,13)14/h16H,3-4,6-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile?
4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile has a molecular weight of 252.28 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile is sourced from PubChem (CID 113242891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).