4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile

C8H14F2N2O — CID 107479678

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile
SMILESN#CCCCN(CCO)CC(F)F
InChIInChI=1S/C8H14F2N2O/c9-8(10)7-12(5-6-13)4-2-1-3-11/h8,13H,1-2,4-7H2
InChIKeyNMOZUFBJFRLPGW-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.85
Rot. Bonds7

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile (PubChem CID 107479678) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile
PubChem CID107479678
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile
SMILESN#CCCCN(CCO)CC(F)F
InChIInChI=1S/C8H14F2N2O/c9-8(10)7-12(5-6-13)4-2-1-3-11/h8,13H,1-2,4-7H2
InChIKeyNMOZUFBJFRLPGW-UHFFFAOYSA-N
XLogP0.85
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[Cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
CID 63900182
3-[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanenitrile
CID 63900421
2-[Propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
CID 63900673
3-[Ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900827
3-[Methyl(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63902443
3,3,3-Trifluoro-2-[[2-hydroxyethyl(methyl)amino]methyl]propanenitrile
CID 103367745
2-[[Ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367746
2-[[Bis(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367753
3,3,3-Trifluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]propanenitrile
CID 103367771
2-[[Butyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367788
3,3,3-Trifluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]propanenitrile
CID 103372608
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]propanenitrile
CID 103718879

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile (CID 107479678) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile is N#CCCCN(CCO)CC(F)F.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile?
The InChIKey is NMOZUFBJFRLPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O/c9-8(10)7-12(5-6-13)4-2-1-3-11/h8,13H,1-2,4-7H2.
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile has a molecular weight of 192.21 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanenitrile is sourced from PubChem (CID 107479678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).