5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile

C9H16F2N2O — CID 107479682

IUPAC5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile
SMILESN#CCCCCN(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O/c10-9(11)8-13(6-7-14)5-3-1-2-4-12/h9,14H,1-3,5-8H2
InChIKeyIRQIOVDJIKTCGA-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.24
Rot. Bonds8

About 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile

5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile (PubChem CID 107479682) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile.

Molecular Properties

Compound Name5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile
PubChem CID107479682
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile
SMILESN#CCCCCN(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O/c10-9(11)8-13(6-7-14)5-3-1-2-4-12/h9,14H,1-3,5-8H2
InChIKeyIRQIOVDJIKTCGA-UHFFFAOYSA-N
XLogP1.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]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 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile?
The IUPAC name of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile (CID 107479682) is 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile.
What is the SMILES notation for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile?
The canonical SMILES for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile is N#CCCCCN(CCO)CC(F)F.
What is the InChIKey of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile?
The InChIKey is IRQIOVDJIKTCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O/c10-9(11)8-13(6-7-14)5-3-1-2-4-12/h9,14H,1-3,5-8H2.
What are the key properties of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile?
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile has a molecular weight of 206.24 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanenitrile is sourced from PubChem (CID 107479682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).